JAZL/ChemGist-CHON huggingface dataset:
Compound: methestrol dipropionate
SMILES: O=C(Oc1c(cc(C(C(c2cc(c(OC(=O)CC)cc2)C)CC)CC)cc1)C)CC
InChIKey: ORHVFDBDWJTZIN-UHFFFAOYSA-N
Synonyms: methestrol dipropionate, PROMETHESTROL DIPROPIONATE, UNII-X84U53950P, X84U53950P, DTXSID701016740, METHESTROL DIPROPIONATE [MI], PHENOL, 4,4'-(1,2-DIETHYL-1,2-ETHANEDIYL)BIS(2-METHYL-, DIPROPANOATE, Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis[2-methyl-, dipropanoate, RefChem:201657, DTXCID101474924, Meprane dipropionate, 84-13-9, [2-methyl-4-[4-(3-methyl-4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate, SCHEMBL8160726, CHEBI:135664, 3,4-Bis(m-methyl-p-propionoxyphenyl)hexan, Q25091466, (Hexane-3,4-diyl)bis(2-methyl-4,1-phenylene) dipropanoate
Theoretical properties:
molecular_formula: C26H34O4
molecular_weight: 410.5 g/mol
exact_mass: 410.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 30
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methestrol dipropionate is a stilbenoid.
wikipedia: Methestrol dipropionate or methoestrol dipropionate (brand name Meprane Dipropionate), also known as promethestrol dipropionate or promethoestrol dipropionate or as dimethylhexestrol dipropionate, is a synthetic nonsteroidal estrogen of the stilbestrol group related to diethylstilbestrol that is or was used clinically. It is the dipropionate form of methestrol (or promethestrol), which, in contrast to methestrol dipropionate, was never marketed.
Compound: DTXSID30863327
SMILES: O=C(OC1C2(C(C3C(c4c(cc(OC(=O)CC)cc4)CC3)CC2)CC1)C)c5cnccc5
InChIKey: FXMSQUVSUXBBAB-UHFFFAOYSA-N
Synonyms: DTXSID30863327, 3-(Propanoyloxy)estra-1,3,5(10)-trien-17-yl pyridine-3-carboxylate, Estrapronicate, Estrapronicato, Estrapronicatum, UNII-BC621AC03L, Estrapronicatum [INN-Latin], Estrapronicato [INN-Spanish], CID66433, EINECS 223-964-6, 4140-20-9
Theoretical properties:
molecular_formula: C27H31NO4
molecular_weight: 433.5 g/mol
exact_mass: 433.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 65.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Nilestriol
SMILES: O(c1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C#C)[C@@H](C4)O)(C)CC3)CC2)cc1)C5CCCC5
InChIKey: CHZJRGNDJLJLAW-RIQJQHKOSA-N
Synonyms: Nilestriol, NYLESTRIOL, 39791-20-3, Nilestriolum, 7JA3B3IALU, LY 49825, DTXSID601043308, 19-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16alpha,17alpha)-, EE3CPE, LY-49825, 17 alpha-ethinylestriol 3-cyclopentyl ether, 17 alpha-ethynylestriol 3-cyclopentyl ether, RefChem:166995, DTXCID901526004, Nilestriol [INN], Nylestriol [USAN], Nilestriol (INN), Nylestriol (USAN), 17alpha-Ethynylestra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-cyclopentyl ether, (8R,9S,13S,14S,16R,17R)-3-(cyclopentyloxy)-17-ethynyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-16,17-diol, (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol, Lilly 49825, (16alpha,17alpha)-3-(Cyclopentyloxy)-19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol, UNII-7JA3B3IALU, Nilestriolum [INN-Latin], Nylestriol [USAN:INN:BAN], NILESTRIOL [WHO-DD], SCHEMBL668174, orb1306547, CHEMBL2104468, MSK159765, AKOS040744682, 3-(Cyclopentyloxy)-17alpha-ethinyl-1,3,5(10)-estratrien-16alpha,17beta-diol, 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)trien-20-in-16alpha,17-diol, 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)trien-20-yne-16alpha,17-diol, HY-121528, CS-0082472, NS00120687, D05212, Q27268409, 19-NOR-17-PREGNA-1,3,5(10)-TRIEN-20-YNE-16,17-DIOL, 3-(CYCLOPENTYLOXY)-, (16.ALPHA.,17.ALPHA.)-, 19-Nor-17-pregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16alpha,17alpha)-
Theoretical properties:
molecular_formula: C25H32O3
molecular_weight: 380.5 g/mol
exact_mass: 380.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NYLESTRIOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nilestriol (INNTooltip International Nonproprietary Name) (brand name Wei Ni An; developmental code name LY-49825), also known as nylestriol (USANTooltip United States Adopted Name, BANTooltip British Approved Name), is a synthetic estrogen which was patented in 1971 and is marketed in China. It is the 3-cyclopentyl ether of ethinylestriol, and is also known as ethinylestriol cyclopentyl ether (EE3CPE). Nilestriol is a prodrug of ethinylestriol, and is a more potent estrogen in comparison. It is described as a slowly-metabolized, long-acting estrogen and derivative of estriol. Nilestriol was assessed in combination with levonorgestrel for the potential treatment of postmenopausal osteoporosis, but this formulation ultimately was not marketed.
Compound: DTXSID90864451
SMILES: O=C(Oc1cc2c(C3C(C4C(C(OC5=CCCCC5)CC4)(C)CC3)CC2)cc1)CC
InChIKey: VYAXJSIVAVEVHF-UHFFFAOYSA-N
Synonyms: DTXSID90864451, 17-[(Cyclohex-1-en-1-yl)oxy]estra-1,3,5(10)-trien-3-yl propanoate
Theoretical properties:
molecular_formula: C27H36O3
molecular_weight: 408.6 g/mol
exact_mass: 408.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1428-67-7
SMILES: Oc1ccc(C(C#N)Cc2ccc(O)cc2)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Synonyms: 1428-67-7, 2,3-bis(4-hydroxyphenyl)propionitrile, 2,3-bis(4-hydroxyphenyl)-propionitrile, DPN compound, DTXSID0040387, CHEBI:63949, 2,3-BHPPN, RefChem:441907, DTXCID8020387, diarylpropionitrile, DPN, 2,3-bis(4-hydroxyphenyl)propanenitrile, 2,3-Bis(p-hydroxyphenyl)propionitrile, MFCD01695412, 52XWB8Q4V8, CHEMBL334773, 2,3-Bis-(4-hydroxy-phenyl)-propionitrile, SR-01000597601, Benzenepropanenitrile,4-hydroxy-a-(4-hydroxyphenyl)-, 2,3-Bis(p-hydroxyphenyl)-propionitrile, Propionitrile, 2,3-bis(p-hydroxyphenyl)-, DPN - Bio-X trade mark, UNII-52XWB8Q4V8, GTPL2825, orb1299631, SCHEMBL1940848, GLXC-22758, HMS3267P04, HMS3414M03, HMS3650I14, HMS3678M03, ZVA04778, BDBM50106635, HB2489, AKOS022488638, CS-3514, FB66440, AS-76308, BD300039, HY-12452, B4385, NS00134106, (+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile, 2 pound not3-Bis(4-hydroxyphenyl)propionitrile, D89075, SR-01000597601-1, SR-01000597601-2, BRD-A27143604-001-01-2, BRD-A27143604-001-02-0, Q25100751, 2,3-Bis(4-hydroxyphenyl)propionitrile, >=98% (HPLC), 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)BENZENEPROPANENITRILE, BENZENEPROPANENITRILE, 4-HYDROXY-.ALPHA.-(4-HYDROXYPHENYL)-
Theoretical properties:
molecular_formula: C15H13NO2
molecular_weight: 239.27 g/mol
exact_mass: 239.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 64.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-bis(4-hydroxyphenyl)propionitrile is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a nitrile and a member of phenols.
chebi: A nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor β (ERβ).
chembl: DIARYLPROPIONITRILE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Year 1428 (MCDXXVIII) was a leap year starting on Thursday of the Julian calendar.
Compound: Methylpiperidino pyrazole
SMILES: O=C1C=CC(=C2NN(c3ccc(O)cc3)C(=C2C)c4ccc(OCCN5CCCCC5)cc4)C=C1
InChIKey: PFTIONINVMINHE-UHFFFAOYSA-N
Synonyms: Methylpiperidino pyrazole, 289726-02-9, Methyl-piperidino-pyrazole, methylpiperidinopyrazole, CHEMBL520107, Phenol, 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-[2-(1-piperidinyl)ethoxy]phenyl]-1H-pyrazol-3-yl]-, 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol, 2512204-77-0, NCGC00025336-01, Tocris-1991, GNC6T7K8P2, GTPL3459, orb1704931, SCHEMBL19968783, DTXSID801045817, BDBM50254908, AKOS040744945, HY-127133, CS-0093511, Q27085566, 4,4'-(4-Methyl-5-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-1H-pyrazole-1,3-diyl)diphenol, 4-(1-(4-Hydroxyphenyl)-4-methyl-5-(4-(2-piperidinoethoxy)phenyl)-3-pyrazolyl)phenol, 2,5-Cyclohexadien-1-one, 4-[1,2-dihydro-1-(4-hydroxyphenyl)-4-methyl-5-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3H-pyrazol-3-ylidene]-, 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrazol-3-ylidene]cyclohexa-2,5-dien-1-one, 4-[1-(4-Hydroxyphenyl)-4-methyl-5-[4-[2-(1-piperidinyl)ethoxy]phenyl]-1H-pyrazol-3-yl]phenol, 4-[1-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-pyrazol-3-yl]phenol
Theoretical properties:
molecular_formula: C29H31N3O3
molecular_weight: 469.6 g/mol
exact_mass: 469.23654186 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 35
topological_polar_surface_area: 70.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylpiperidinopyrazole (MPP) is a synthetic, nonsteroidal, and highly selective antagonist of ERα that is used in scientific research to study the function of this receptor. It has 200-fold selectivity for ERα over ERβ and 1000-fold selectivity for blocking ERα-mediated gene transcription relative to that of ERβ.
Compound: 5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
SMILES: Oc1cc2c(C3=C(c4c(cc(O)cc4)CC3CC)C(C2)CC)cc1
InChIKey: MASYAWHPJCQLSW-UHFFFAOYSA-N
Synonyms: 5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol, diEtTHC, DTXSID80861510, RefChem:912903, DTXCID40209676, CHEMBL414213, SCHEMBL7607918, HMS3371I18, BDBM50474725, NCGC00015377-02, NCGC00015377-03
Theoretical properties:
molecular_formula: C22H24O2
molecular_weight: 320.4 g/mol
exact_mass: 320.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A carbotetracyclic compound that is 5,6,11,12-tetrahydrochrysene substituted by hydroxy groups at positions 2 and 8 and by ethyl groups at positions 5 and 11 (the 5<i>R</i>,11<i>R</i>-stereoisomer). It is an agonist of ER-α and antagonist of ER-β receptors.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: (R,R)-Tetrahydrochrysene ((R,R)-THC) is a drug used to study the estrogen receptors (ERs) in scientific research. It is an ERβ antagonist and an ERα agonist with 10-fold higher affinity for ERβ relative to ERα. (R,R)-THC is a silent antagonist of ERβ, and, uniquely relative to other known ERβ antagonists, a passive antagonist of the receptor.
(S,S)-Tetrahydrochrysene ((S,S)-THC) also binds to the ERs, but in contrast to (R,R)-THC, (S,S)-THC is an agonist of both ERα and ERβ and has 20-fold lower affinity for ERβ relative to (R,R)-THC.
Compound: TRIPHENYLETHYLENE
SMILES: c1(C(c2ccccc2)=Cc3ccccc3)ccccc1
InChIKey: MKYQPGPNVYRMHI-UHFFFAOYSA-N
Synonyms: TRIPHENYLETHYLENE, 58-72-0, Triphenylethene, 1,1,2-Triphenylethylene, Ethylene, triphenyl-, Benzilidenediphenylmethane, 1,2-diphenylvinylbenzene, Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris-, DTXSID3022320, S4ZLZ1K74B, NSC-17535, DTXCID402320, NSC17535, RefChem:191905, 200-395-1, Ethene-1,1,2-triyltribenzene, 1,2-diphenylethenylbenzene, (1,2-Diphenylvinyl)benzene, 1,2,2-Triphenylethylene, (1,2-diphenylethenyl)benzene, MFCD00004765, 1,1,2-triphenylethene, EINECS 200-395-1, NSC 17535, UNII-S4ZLZ1K74B, triphenyl-ethene, 1,2-Triphenylethylene, Triphenylethylene, 99%, SCHEMBL55433, BIDD:ER0166, SCHEMBL170296, SCHEMBL283726, SCHEMBL283727, SCHEMBL616625, (1,2-Diphenylvinyl)benzene #, orb3029356, SCHEMBL5943437, CHEMBL3115201, SCHEMBL11694840, SCHEMBL28272256, CHEBI:35034, PDK0283, Tox21_302425, SBB056973, AKOS015903680, HY-W150752, CAS-58-72-0, NCGC00255197-01, AC-10375, AS-13154, SY048481, 1,1',1''-ethene-1,1,2-triyltribenzene, CS-0207226, NS00005389, ST50406241, T1834, 1,1',1''-(Ethene-1,1,2-triyl)tribenzene, Benzene,1',1''-(1-ethenyl-2-ylidene)tris-, AB-016/30004060, F304041, Q25100760
Theoretical properties:
molecular_formula: C20H16
molecular_weight: 256.3 g/mol
exact_mass: 256.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triphenylethylene is a stilbenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triphenylethylene (TPE) is the organic compound with the formula (C6H5)2C=CH(C6H5).  It is a colorless solid.
Compound: 20-Spirox-4-ene-3,20-dione
SMILES: O=C1C=C2C(C3C(C4C(C5(OC(=O)CC5)CC4)(C)CC3)CC2)(C)CC1
InChIKey: UWBICEKKOYXZRG-UHFFFAOYSA-N
Synonyms: 20-Spirox-4-ene-3,20-dione, SC 5233, SCHEMBL20459223, DTXSID70862495, CHEBI:143450, Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, .gamma.-lactone, (17.alpha.)-, UWBICEKKOYXZRG-UHFFFAOYSA-N, PD033906, NS00077598, 3-OXO-17-ALPHA-PREGN-4-ENE-21,17-BETA-CARBOLACTONE, .omega.-(3-Oxo-17-.beta.-hydroxy-4-androsten-17-.alpha.-yl) propionic acid lactone, 17-.alpha.-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, .gamma.-lactone, 3-(3-Oxo-17-.beta.-hydroxy-4-androsten-17-.alpha.-yl)propionic acid .gamma.-lactone, 10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxolane]-3,5'(2H)-dione, 9a,11a-Dimethyl-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolane]-5',7(3bH)-dione
Theoretical properties:
molecular_formula: C22H30O3
molecular_weight: 342.5 g/mol
exact_mass: 342.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is a steroid lactone.
wikipedia: SC-5233, also known as 6,7-dihydrocanrenone or 20-spirox-4-ene-3,20-dione, is a synthetic, steroidal antimineralocorticoid of the spirolactone group which was developed by G. D. Searle & Company in the 1950s but was never marketed. It was the first synthetic antagonist of the mineralocorticoid receptor to have been identified and tested in humans. The drug was found to lack appreciable oral bioavailability and to be of low potency when administered parenterally, but it nonetheless produced a mild diuretic effect in patients with congestive heart failure. SC-8109, the 19-nor (19-demethyl) analogue, was developed and found to have improved oral bioavailability and potency, but still had low potency. Spironolactone (SC-9420; Aldactone) followed and had both good oral bioavailability and potency, and was the first synthetic antimineralocorticoid to be marketed. It has about 46-fold higher oral potency than SC-5233.
SC-5233 is the propionic acid lactone of testosterone (androst-4-en-17β-ol-3-one) and is also known 3-(3-oxo-17β-hydroxyandrost-4-en-17α-yl)propionic acid γ-lactone or as 17α-(2-carboxyethyl)testosterone γ-lactone. It is the unsubstituted parent or prototype compound of the spirolactone family of steroidal antimineralocorticoids.
Similarly to other spirolactones like canrenone and spironolactone, SC-5233 has some antiandrogenic activity and antagonizes the effects of testosterone in animals. In addition, along with SC-8109, it has been found to possess potent progestogenic activity.
Compound: 17-alpha-Methylestradiol
SMILES: Oc1cc2c(C3C(C4C(C(O)(C)CC4)(C)CC3)CC2)cc1
InChIKey: JXQJDYXWHSVOEF-UHFFFAOYSA-N
Synonyms: 17-alpha-Methylestradiol, AAA30276, NS00041889, 17-methylestra-1(10),2,4-triene-3,17-diol
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylestradiol, sold under the brand names Ginecosid, Ginecoside, Mediol, and Renodiol, is an estrogen medication which is used in the treatment of menopausal symptoms. It is formulated in combination with normethandrone, a progestin and androgen/anabolic steroid medication. Methylestradiol is taken by mouth.
Side effects of methylestradiol include nausea, breast tension, edema, and breakthrough bleeding among others. It is an estrogen, or an agonist of the estrogen receptors, the biological target of estrogens like estradiol.
Methylestradiol is or has been marketed in Brazil, Venezuela, and Indonesia. In addition to its use as a medication, methylestradiol has been studied for use as a radiopharmaceutical for the estrogen receptor.
Compound: FENESTREL
SMILES: O=C(O)C1C(C(C(c2ccccc2)=CC1)CC)C
InChIKey: CLMFEXDZPBGYQQ-UHFFFAOYSA-N
Synonyms: FENESTREL, 7698-97-7, 5-Ethyl-6-methyl-4-phenyl-3-cyclohexene-1-carboxylic acid, ORF-3858, NSC-86465, LEC4215V9R, 3-Cyclohexene-1-carboxylic acid, 5-ethyl-6-methyl-4-phenyl-, 2-Methyl-3-ethyl-4-phenyl-4-cyclohexenecarboxylic acid, DTXSID20864106, RefChem:140148, DTXCID10812656, 5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid, ORF 3858, Demethoxyhoggolic acid, MLS002694683, NSC86465, Fenestrel (USAN), 3-Cyclohexene-1-carboxylicacid, 5-ethyl-6-methyl-4-phenyl-, FENESTREL [USAN], Fenestrelo, Fenestrelum, Fenestrel [USAN:INN], Fenestrelum [INN-Latin], Fenestrelo [INN-Spanish], BRN 1879525, UNII-LEC4215V9R, AI3-62334, 2-Methyl-3-ethyl-4-phenyl-4-cyclohexene carboxylic acid, FENESTREL [INN], 2-Methyl-3-ethyl-4-phenyl-delta(sup 4)-cyclohexenecarboxylic acid, NCIOpen2_004959, SCHEMBL635684, orb1697224, CHEMBL1699033, CHEBI:177577, HMS3094A17, AKOS040751786, SMR001560608, DB-413979, D04146, Q25091489, 5-ethyl-6-methyl-4-phenyl-cyclohex-3-ene-1-carboxylic acid, 2-Ethyl-3-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylic acid
Theoretical properties:
molecular_formula: C16H20O2
molecular_weight: 244.33 g/mol
exact_mass: 244.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fenestrel is a member of benzenes.
chembl: FENESTREL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fenestrel (INN, USAN) (developmental code name ORF-3858) is a synthetic, nonsteroidal estrogen that was developed as a postcoital contraceptive in the 1960s but was never marketed. Synthesized by Ortho Pharmaceutical in 1961 and studied extensively, it was coined the "morning-after-pill" or "postcoital antifertility agent". Fenestrel is a seco analogue of doisynolic acid, and a member of the cyclohexenecarboxylic acid series of estrogens.
Compound: 1755-52-8
SMILES: O=C(O)C1C(C(=C(c2ccc(OC)cc2)CC1)CC)C
InChIKey: VJKVHUZOVAWKEB-UHFFFAOYSA-N
Synonyms: 1755-52-8, RefChem:198276, 3-Ethyl-4-(4-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid, CARBESTROL, 3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid, NSC-19962, U 2911, 3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid, MLS002638713, 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(4-methoxyphenyl)-2-methyl-, 3-Cyclohexene-1-carboxylic acid, 3-ethyl-4-(p-methoxyphenyl)-2-methyl-, NSC19962, 6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro-[1,1'-biphenyl]-4-carboxylic acid, ORF 2166, UNII-C85AI8SOCH, BRN 2653888, C85AI8SOCH, 2-Methyl-3-ethyl-4-p-methoxyphenyl-delta(sup 3)-cyclohexene carboxylic acid, 4-10-00-01138 (Beilstein Handbook Reference), SCHEMBL9417514, CHEMBL1893014, CHEBI:34610, DTXSID70938669, HMS3086P03, NSC 19962, SMR001548183, WLN: L6UTJ AR DO1& B2 C1 DVQ, SR-01000880711, SR-01000880711-2, Q27116178, 3-ethyl-4-p-methoxyphenyl-2-methyl-3-cyclohexene-1-carboxylic acid, 6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylato, 6-Ethyl-4'-methoxy-5-methyl-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-carboxylic acid
Theoretical properties:
molecular_formula: C17H22O3
molecular_weight: 274.35 g/mol
exact_mass: 274.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbestrol is a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Carbestrol (developmental code names NSC-19962, ORF-2166) is a synthetic, nonsteroidal estrogen of the cyclohexenecarboxylic acid group and seco analogue of doisynolic acid that was described in the literature in 1956 and developed for the treatment of prostate cancer in the 1960s but was never marketed.
SMILES: O=C(OC1(C#C)C2(C(C3C(C4(C(CC(C4)(OC(=O)CC)C#C)CC3)C)CC2)CC1)C)CC
InChIKey: NOECSYBNZHIVHW-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C28H38O4
molecular_weight: 438.6 g/mol
exact_mass: 438.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 32
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: