JAZL/ChemGist-CHON huggingface dataset:
Compound: portentol
SMILES: O=C1O[C@H]2[C@@H](C)C([C@@]1([C@@]3(O[C@@H]([C@@H](C)[C@H]([C@H]3C)O)C)[C@H]2C)C)=O
InChIKey: CVPVGRDVSAJUQS-ACMDZGLISA-N
Synonyms: portentol, 0726883SQG, DTXSID10944401, RefChem:929893, DTXCID501528222, (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro(2-oxabicyclo(2.2.2)octane-8,2'-oxane)-3,5-dione, (1R,3'R,4S,4'R,5R,5'S,6S,6'R,7R)-4'-hydroxy-3',4,5',6,6',7-hexamethylspiro(2-oxabicyclo(2.2.2)octane-5,2'-oxane)-3,8-dione, 21795-25-5, (1R,3'R,4S,4'R,5'S,6R,6'R,7S,8S)-4'-Hydroxy-3',4,5',6,6',7-hexamethylspiro[2-oxabicyclo[2.2.2]octane-8,2'-oxane]-3,5-dione, UNII-0726883SQG, PORTENTOL, (+)-, SCHEMBL28464583, CHEBI:144201, Q25112469, (1S,2S,3S,3'R,4R,4'R,5'S,6'R,8R)-4'-Hydroxy-1,3,3',5',6',8-hexamethylspiro[5-oxabicyclo[2.2.2]octane-2,2'-oxane]-6,7-dione, Spiro(2-oxabicyclo(2.2.2)octane-5,2'-(2H)pyran)-3,8-dione, tetrahydro-4'-hydroxy-3',4,5',6,6',7-hexamethyl-, SPIRO(2-OXABICYCLO(2.2.2)OCTANE-5,2'-(2H)PYRAN)-3,8-DIONE, TETRAHYDRO-4'-HYDROXY-3',4,5',6,6',7-HEXAMETHYL-, (1R,2'S,3'R,4S,4'R,5'S,6S,6'R,7R)-
Theoretical properties:
molecular_formula: C17H26O5
molecular_weight: 310.4 g/mol
exact_mass: 310.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 72.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Portentol is a delta-lactone.
wikipedia: Portentol is a complex polyketide first isolated in 1967 from the lichen Roccella portentosa and has since been extracted from various other lichen. It has exhibited moderate activity toward several cancer cell lines. Of greater interest is the structural skeleton and chemical space the molecule possesses, which were ultimately determined by detailed NMR studies and X-ray analysis. The spiro tricyclic core contains nine consecutive stereocenters, two of which are adjacent quaternary centers, and a β-keto-δ-lactone moiety. The densely functionalized natural product offered an exciting challenge to total synthesis.
Compound: 137624-14-7
SMILES: O=C1OC2C3C(=CCC34OC4(C)CCC2C1=C)C
InChIKey: UVJYAKBJSGRTHA-UHFFFAOYSA-N
Synonyms: 137624-14-7, Arglabin [M+H]+, UVJYAKBJSGRTHA-UHFFFAOYSA-N, (3aR,4aS,6aS,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a-dimethyl-7-methylene-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, JDA69291, MFCD11519463, AK-861/20800019, 3,12-dimethyl-7-methylene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one, 3,12-Dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one, 1,4a-Dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[2',3':8,8a]azuleno[4,5-b]furan-8(4ah)-one #, 3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, (3aS,4aR,6aS,9aS,9bR)-
Theoretical properties:
molecular_formula: C15H18O3
molecular_weight: 246.30 g/mol
exact_mass: 246.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding γ-lactone. It is found in <em>Artemisia glabella</em>. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers.
wikipedia: Port Huron is a city in and the county seat of St. Clair County, Michigan, United States. The population was 28,983 at the 2020 census. The city is bordered on the west by Port Huron Township, but the two are administered autonomously. The city is the largest in The Thumb area of Michigan, and principal community in the Blue Water Area, more recently rebranded as Michigan's Thumb Coast, for tourism purposes.
Port Huron is located along the source of the St. Clair River at the southern end of Lake Huron. The city is along the Canada–United States border and directly across the river from Sarnia, Ontario. The two cities are connected by the Blue Water Bridge at the eastern terminus of Interstate 69/Interstate 94. Port Huron has the easternmost point of land in the state of Michigan and is also one of the northernmost areas included in the Detroit–Warren–Dearborn Metropolitan Statistical Area (Metro Detroit).
Compound: DTXSID00864982
SMILES: O=C(C1C2(C(C3C(C4(C(=CC(O)CC4)C(C3)C)C)CC2)CC1C)C)C
InChIKey: ATEJLEVEJWUXMA-UHFFFAOYSA-N
Synonyms: DTXSID00864982, 3-Hydroxy-6,16-dimethylpregn-4-en-20-one, Dimepregnen;3|A-Hydroxy-6|A,16|A-dimethylpregn-4-en-20-one;St-1411
Theoretical properties:
molecular_formula: C23H36O2
molecular_weight: 344.5 g/mol
exact_mass: 344.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CIOTERONEL
SMILES: O=C1CC2C(CCC2C1)CCCCC(OC)CC
InChIKey: KDULJHFMZBRAHO-UHFFFAOYSA-N
Synonyms: CIOTERONEL, 89672-11-7, exandron, X-Andron, Cioteronelum, CPC-10997, Ethoxyheptyl Bicyclooctanone, 6-(5-Methoxy-1-heptyl)bicyclo(3,3,0)octan-3-one, 1RTH95874Z, CPC 10997, DTXSID50869028, 2(1H)-Pentalenone, hexahydro-4-(5-methoxyheptyl)-, RefChem:918668, DTXCID90817063, CPC10997, Cyoctol, 105635-64-1, 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one, Cyoctol; Exandron; X-Andron, 1,5-Cis-verknupften, Cioteronel [USAN:INN], Cioteronelum [INN-Latin], UNII-1RTH95874Z, NSC660677, NSC660678, NSC660679, NSC660680, NSC660681, NSC660682, NSC660683, CIOTERONEL [MI], CIOTERONEL [INN], Cioteronel (USAN/INN), CIOTERONEL [USAN], 4-(5-Methoxyheptyl)hexahydro-2(1H)-pentalenone, SCHEMBL666571, orb1980201, (+-)-Hexahydro-4-(5-methoxyheptyl)-2(1H)-pentalenone, CHEMBL2104105, CHEBI:135030, KDULJHFMZBRAHO-UHFFFAOYSA-N, NS00122786, D03515, 4-(5-Methoxyheptyl)hexahydropentalen-2(1H)-one, hexahydro-4-(5-methoxyheptyl)-2(1h)-pentalenone, 2-(5-Methoxyhept-1-y)bicyclo[3.3.0]octan-7-one, 2-(5-methoxyhept-1-yl)-bicyclo[3.3.0]octan7-one, 2-(5-Methoxyhept-1-yl)bicyclo[3.3.0]octan-7-one, 2-(5-methoxyhept-1-yl)bicyclo [3.3.0]octan-7-one, Q15633980, (+/-)-HEXAHYDRO-4-(5-METHOXYHEPTYL)-2(1H)-PENTALENONE
Theoretical properties:
molecular_formula: C16H28O2
molecular_weight: 252.39 g/mol
exact_mass: 252.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cioteronel is a cyclic ketone.
chembl: CIOTERONEL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cioteronel (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name; developmental code CPC-10997; former tentative brand names Cyoctol, X-Andron) is a nonsteroidal antiandrogen (NSAA) that was never marketed. It was under development between 1989 and 2001 for the topical treatment of androgenetic alopecia (male pattern baldness), and acne and for the oral treatment of benign prostatic hyperplasia; it reached phase III clinical trials for acne and phase II studies for androgenetic alopecia, but was ultimately discontinued due to poor efficacy.
Compound: DTXSID90868292
SMILES: O=C1C=C2C(C3C(C4C(C5(OC(=O)CC5)C6C4C6)(C)CC3)C7C2C7)(C)C=C1
InChIKey: NZUIUYWHFPQZBH-UHFFFAOYSA-N
Synonyms: DTXSID90868292, 5a,7a-Dimethyl-1,1a,5b,6,7,7a,8a,9,9a,9b,9c,9d-dodecahydrospiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'(5aH)-dione, 77646-30-1, (6R,7R,8R,9S,10R,13S,14R,15S,16S,17S)-3,4,6,7,8,9,11,12,13,14,15,16,20,21-Tetradecahydro-10,13-dimethylspiro(17H-dicyclopropa(6,7:15,16)cyclopenta(A)phenanthrene-17,2(5H)-furan)-3(10H),5-dione; Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(A)phenanthrene-17
Theoretical properties:
molecular_formula: C24H28O3
molecular_weight: 364.5 g/mol
exact_mass: 364.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 27
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: INOCOTERONE ACETATE
SMILES: O=C1C(=C2[C@H]([C@H]3[C@]([C@@H](OC(=O)C)CC3)(C)CC2)CC1)CC
InChIKey: JDLUQDYTLSPFGS-FZCLSBEQSA-N
Synonyms: INOCOTERONE ACETATE, 83646-86-0, RU-38882, RU-882, ONU02D116S, DTXSID401003615, (3S,3aS,9aS,9bS)-3-(Acetyloxy)-6-ethyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-3a-methyl-7H-benz(e)inden-7-one, (3S,3aS,9aS,9bS)-3-(Acetyloxy)-6-ethyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-3a-methyl-7H-benz[e]inden-7-one, RefChem:906064, DTXCID501766080, Inocoterone acetate [USAN], RU 882, RU 38882, [(3S,3aS,9aS,9bS)-6-ethyl-3a-methyl-7-oxo-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] acetate, 17beta-Hydroxy-2,5-seco-A-dinorestr-9-en-5-one acetate, Inocoterone acetate (USAN), (3S,3aS,9aS,9bS)-6-ethyl-3a-methyl-7-oxo-2,3,3a,4,5,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl acetate, UNII-ONU02D116S, Inocoterona, ino-coterone acetate, SCHEMBL187571, orb1702169, CHEMBL2107564, AKOS040746923, HY-106104, D04538, Q27285754, 3 beta-acetoxy-6-ethyl,3a beta-methyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-7H-benz(e)inden-7-one, 7H-BENZ(E)INDEN-7-ONE, 3-(ACETYLOXY)-6-ETHYL-1,2,3,3A,4,5,8,9,9A,9B-DECAHYDRO-3A-METHYL-, (3S-(3.ALPHA.,3A.ALPHA.,9A.ALPHA.,9B.BETA.))-, 7H-Benz(e)inden-7-one, 3-(acetyloxy)-6-ethyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-3a-methyl-, (3S-(3alpha,3aalpha,9aalpha,9bbeta))-, 7H-Benz[e]inden-7-one, 3-(acetyloxy)-6-ethyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-3a-methyl-, (3S,3aS,9aS,9bS)-
Theoretical properties:
molecular_formula: C18H26O3
molecular_weight: 290.4 g/mol
exact_mass: 290.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INOCOTERONE ACETATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Inocoterone acetate (USANTooltip United States Adopted Name; developmental codes RU-38882 and RU-882) is a steroid-like nonsteroidal antiandrogen (NSAA) that was developed for topical administration to treat acne but was never marketed. It is the acetate ester of inocoterone, which is less potent in comparison. Inocoterone acetate is actually not a silent antagonist of the androgen receptor but rather a weak partial agonist, similarly to steroidal antiandrogens like cyproterone acetate.
Inocoterone acetate was investigated for the treatment of acne but showed only modest (albeit statistically significant) efficacy in clinical trials. A reduction of 26% of lesions was observed in males treated with the drug after 16 weeks (~3.7 months). However, this is notably far less than that achieved with other agents such as benzoyl peroxide or antibiotics, which produce 50–75% reductions within 2 months. Similar poor results with the topical route have disappointingly been found for other antiandrogens, such as cyproterone acetate and spironolactone. Similarly to rosterolone, inocoterone acetate has no systemic antiandrogenic activity when applied systemically.
Compound: Pentomone (USAN/INN)
SMILES: O=C1C2C(Oc3c(OC)cccc3C2)C(C)(C)C4C1Cc5cccc(c5O4)OC
InChIKey: MTJTVTZUEKVNTG-UHFFFAOYSA-N
Synonyms: Pentomone (USAN/INN), orb2695551, D05427
Theoretical properties:
molecular_formula: C24H26O5
molecular_weight: 394.5 g/mol
exact_mass: 394.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 29
topological_polar_surface_area: 54 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Calusterone (INN, USAN) (brand names Methosarb, Riedemil; former developmental code names NSC-88536, U-22550), also known as 7β,17α-dimethyltestosterone, is an orally active anabolic-androgenic steroid (AAS) that is used as an antineoplastic agent. It is a 17α-alkylated AAS similar in structure to bolasterone (which is its 7α-isomer).

Calusterone is on the World Anti-Doping Agency's list of prohibited substances, and is therefore banned from use in most major sports.
Compound: Migalastat
SMILES: O[C@H]1[C@@H](O)[C@H](NC[C@@H]1O)CO
InChIKey: LXBIFEVIBLOUGU-DPYQTVNSSA-N
Synonyms: Migalastat, 1-deoxygalactonojirimycin, 108147-54-2, (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, 1-Deoxygalactostatin, C4XNY919FW, DTXSID201022520, migalastatum, RefChem:56444, 1-deoxygalacto-nojirimycin, A16AX14, DTXCID401507205, At-1001, gr-181314a, NB-DGJ, galafold, D-Galactitol, 1,5-dideoxy-1,5-imino-, 1,5-Dideoxy-1,5-imino-D-galactitol, CHEMBL110458, DDIG, 1,5-Dideoxy-1,5-iminogalactitol, Migalastat [INN], Migalastat [USAN:INN], UNII-C4XNY919FW, DGJ, 108147-54-2 (free base), GR181413A, D-Galactitol, 1,5-dideoxy-1,5-imino, NSC658776, Tocris-1258, MIGALASTAT [MI], 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3S,4R,5S)-, Migalastat (USAN/INN), MIGALASTAT [USAN], MIGALASTAT [WHO-DD], D-galacto-1-Deoxynojirimycin, 2-(Hydroxymethyl)-3,4,5-piperidinetriol hydrochloride, orb1737999, SCHEMBL29355275, GTPL10200, CHEBI:135923, BDBM50163440, EBC-26112, 1,5-didesoxy-l,5-imino-D-galactitol, DB05018, GR-181413A, MD32148, NCGC00025085-01, NCGC00686698-01, DA-60990, HY-14929, CS-0003641, NS00123341, D10359, EN300-255537, Q161613, (2R,3S,4R,5S)-2-Hydroxymethyl-piperidine-3,4,5-triol, (2R, 3S, 4R, 5S)-2 -(Hydroxymethyl) -3, 4, 5- piperidinetriol
Theoretical properties:
molecular_formula: C6H13NO4
molecular_weight: 163.17 g/mol
exact_mass: 163.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 93 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Migalastat is a member of piperidines.
chembl: MIGALASTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Migalastat, sold under the brand name Galafold, is a medication used for the treatment of Fabry disease, a rare genetic disorder. Migalastat is an alpha-galactosidase A (alpha-Gal A) pharmacological chaperone. It was developed by Amicus Therapeutics.
The most common adverse drug reactions include headache, nasal and throat irritation (nasopharyngitis), urinary tract infection, nausea, and fever (pyrexia).
Migalastat was authorized for medical use in the European Union in May 2016, and approved for medical use in the United States in August 2018. The US Food and Drug Administration considers it to be a first-in-class medication.
Compound: 3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: O=C1C2(C(C3C(c4c(cc(O)cc4)CC3C)CC2)CC1)C
InChIKey: JUAJXSMWFOFDFC-UHFFFAOYSA-N
Synonyms: 3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, 7.alpha.-Methylestrone, DTXSID70864272, NSC134712, 3-Hydroxy-7-methylestra-1(10),2,4-trien-17-one, 3-Hydroxy-7.alpha.-methylestra-1,5(10)-trien-17-one, Estra-1,5(10)-trien-17-one, 3-hydroxy-7.alpha.-methyl-, Estra-1,5(10)-trien-17-one, 3-hydroxy-7-methyl-, (7.alpha.)-
Theoretical properties:
molecular_formula: C19H24O2
molecular_weight: 284.4 g/mol
exact_mass: 284.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Almestrone (INNTooltip International Nonproprietary Name) (developmental code names Ba 38372, Ciba 38372), also known as 7α-methylestrone, is a synthetic, steroidal estrogen which was synthesized in 1967 but was never marketed. It is used as a precursor in the synthesis of several highly active steroids.
SMILES: O=C1OCC(=C1)CC[C@]2([C@H]3[C@]([C@@]4(O[C@@H]4CC3)C)(C[C@@H]([C@H]2C)OC(=O)/C(=C/C)/C)C)C
InChIKey: URRSOXWGRAMYOW-RXOABRLASA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O1[C@@H](OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: HHJTWTPUPVQKNA-PIIMIWFASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A glycosylsphingoid consisting of sphingosine having a β-<small>D</small>-galactosyl residue attached at the 1-position.
Compound: Diazodiphenylmethane
SMILES: [N+](=[N-])=C(c1ccccc1)c2ccccc2
InChIKey: ITLHXEGAYQFOHJ-UHFFFAOYSA-N
Synonyms: Diazodiphenylmethane, 883-40-9, VG5TWB4MMS, DTXSID80236941, 1,1'-(DIAZOMETHYLENE)BIS(BENZENE), RefChem:406124, DTXCID10159432, Diphenyldiazomethane, [diazo(phenyl)methyl]benzene, (Diazomethylene)dibenzene, BENZENE, 1,1'-(DIAZOMETHYLENE)BIS-, Methane, diazodiphenyl-, 1,1-Diphenyldiazomethane, 1,1'-(diazomethylene)dibenzene, METHANE,DIAZO,DIPHENYL, (DIAZO(PHENYL)METHYL)BENZENE, dipheyldiazomethane, diphenyidiazomethane, diphenyl diazomethane, diazo(diphenyl)methane, Cefuroxime Impurity 35, UNII-VG5TWB4MMS, diazonio(diphenyl)methanide, SCHEMBL81262, Cefmetazole Sodium Impurity 23, Diazodiphenylmethane [Forbidden], MFCD00142135, AKOS015900560, AS-75709, DB-077250, CS-0141885, NS00039254, D97767, DIPHENYLDIAZOMETHANE(STABILIZED WITH ETHANOL)
Theoretical properties:
molecular_formula: C13H10N2
molecular_weight: 194.23 g/mol
exact_mass: 194.084398327 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diazodiphenylmethane is an organic reagent with the chemical formula C13H10N2. It exists as red-black crystals that melt just above room temperature.
Compound: Estradiol butyrylacetate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)CC(=O)CCC
InChIKey: LLWMXKOTHFASEO-NTYLBUJVSA-N
Synonyms: Estradiol butyrylacetate, Estradiol, MONO(3-oxohexanoate), Estradiol butyrylacetate [WHO-DD], UNII-6ADI485E6C, 6ADI485E6C, 60883-80-9, Estradiol 17-beta-butyrylacetate, EINECS 247-791-0, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, mono(3-oxohexanoate), Estradiol, 17-(3-oxohexanoate), DTXSID301046408, ESTRADIOL 17-.BETA.-BUTYRYLACETATE, Q24884490, ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, MONO(3-OXOHEXANOATE)
Theoretical properties:
molecular_formula: C24H32O4
molecular_weight: 384.5 g/mol
exact_mass: 384.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol butyrylacetate (EBA), sold under the brand names Follikosid and Klimanosid-R Depot (with testosterone ketolaurate and reserpine), is an estrogen medication which is no longer marketed. It is an estrogen ester, specifically, an ester of estradiol. It is administered by intramuscular injection and a single 10 mg dose has been said to have a duration of action of 2 to 3 weeks. The excretion of EBA in women has been studied.
Compound: Estradiol diundecanoate
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCC)CC4)(C)CC3)CC2)cc1)CCCCCCCCCC
InChIKey: PWQIMJUJIMPDSQ-OBRFQGJBSA-N
Synonyms: Estradiol diundecanoate, 1263-57-6, Estradiol diundecylate, EINECS 215-029-6, [(8R,9S,13S,14S,17S)-13-methyl-3-undecanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undecanoate, DTXSID70925498, PWQIMJUJIMPDSQ-OBRFQGJBSA-N, NS00044979, Estra-1(10),2,4-triene-3,17-diyl diundecanoate, 17beta-Estra-1(10),2,4-triene-3,17-diyl diundecanoate
Theoretical properties:
molecular_formula: C40H64O4
molecular_weight: 608.9 g/mol
exact_mass: 608.48046052 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 22
heavy_atom_count: 44
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol diundecylate (brand name Estrolent), or estradiol diundecanoate, also known as 17β-estradiol 3,17β-diundecylate, is an estrogen and an estrogen ester – specifically, the 3,17β-diundecylate ester of estradiol – which has been marketed in Romania. It was described, along with a variety of other estradiol esters such as estradiol undecylate, by Karl Junkmann of Schering AG in 1953.
Compound: Estradiol furoate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)c5occc5
InChIKey: UZMCMLLMBRERNY-BEARUUAKSA-N
Synonyms: Estradiol furoate, WZW1I7J5RW, Estradiol 17beta-furoate, UNII-WZW1I7J5RW, ESTRADIOL 17.BETA.-FUROATE, Estra-1,3,5(10)-triene-3,17-diol, 17-(2-furancarboxylate), (17beta)-, ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 17-(2-FURANCARBOXYLATE), (17.BETA.)-, RefChem:137917, 1083178-02-2, SCHEMBL26659889, DTXSID001046411
Theoretical properties:
molecular_formula: C23H26O4
molecular_weight: 366.4 g/mol
exact_mass: 366.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 59.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol furoate (EF), or estradiol 17β-furoate, sold under the brand name Di-Folliculine, is an estrogen medication and estrogen ester which is no longer marketed. It is the C17β furoate ester of estradiol. Estradiol benzoate has also been marketed under the brand name Di-Folliculine, and should not be confused with estradiol furoate.
The duration of action of the related estradiol ester estradiol 3-furoate by intramuscular injection was studied in women in 1952. Its duration in oil solution was found to be similar to that of estradiol benzoate in oil solution and shorter than that of estradiol dipropionate in oil solution.
Compound: QAA14027
SMILES: O=C(OC1C2(C(C3C(c4c(cc(O)cc4)CC3)CC2)CC1)C)C5CCCCC5
InChIKey: IVRCALGRJCHPRV-UHFFFAOYSA-N
Synonyms: QAA14027
Theoretical properties:
molecular_formula: C25H34O3
molecular_weight: 382.5 g/mol
exact_mass: 382.25079494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: estradiol propionate
SMILES: O=C(OC1C2(C(C3C(c4c(cc(O)cc4)CC3)CC2)CC1)C)CC
InChIKey: PQCRZWCSVWBYSC-UHFFFAOYSA-N
Synonyms: estradiol propionate, beta-Estradiol 17-propionate, NCGC00183033-01, DivK1c_000514, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-propanoate, .beta.-Estradiol 17-propionate, CHEMBL5487961, SCHEMBL30384276, HMS501J16, KBio1_000514, NINDS_000514, PQCRZWCSVWBYSC-UHFFFAOYSA-N, IDI1_000514, beta-Estradiol 17-propionate, VETRANAL(TM), analytical standard
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estradiol propionate (or estradiol propanoate) may refer to:

Estradiol 17β-propionate
Estradiol 3-propionate
Estradiol 3,17β-dipropionate