JAZL/ChemGist-CHON huggingface dataset:
Compound: 1423-97-8
SMILES: Oc1cc2c(c3c([C@H]4[C@]([C@@H](O)CC4)(C)CC3)cc2)cc1
InChIKey: RYWZPRVUQHMJFF-BZSNNMDCSA-N
Synonyms: 1423-97-8, beta-Dihydroequilenin, 17-Dihydroequilenin, DTXSID40931405, RefChem:437561, DTXCID401360114, Estra-1,3,5,7,9-pentaene-3,17beta-diol, 17beta-Dihydroequilenin, 17beta-Dihydro Equilenin, (13S,14S,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol, 17|A-Dihydro Equilenin, 17?-Dihydro equilenin, (1S,3aS,11aS)-11a-methyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol, Estra-1,3,5(10),6,8-pentaene-3,17beta-diol, beta-Dihydroequilenina, beta-Dihydroequilenina [Spanish], EINECS 215-835-8, Estradiol Impurity 6, Dihydroequilenin, beta-, ET2MK3VGB4, Dihydroequilenin, 17beta-, beta-ESTRA-1,3,5,7,9-PENTAEN-3,17-DIOL, (17beta)-Estra-1,3,5,7,9-pentaene-3,17-diol, CHEMBL123405, SCHEMBL1395880, SCHEMBL29545126, DB-254617, NS00081029, Estra-1,3,5,7,9-pentaene-3,17-diol, (17beta)-, (13S,14S,17S)-13-Methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 17β-Dihydroequilenin, or β-dihydroequilenin, also known as δ6,8-17β-estradiol or 6,8-didehydro-17β-estradiol, as well as estra-1,3,5(10),6,8-pentaen-3,17β-diol, is a naturally occurring steroidal estrogen found in horses which is closely related to equilin, equilenin, and estradiol, and, as the 3-sulfate ester sodium salt, is a minor constituent (0.5%) of conjugated estrogens (Premarin). 17β-Dihydroequilenin has unexpectedly shown a selective estrogen receptor modulator (SERM)-like profile of estrogenic activity in studies with monkeys, in which beneficial effects on bone and the cardiovascular system were noted but proliferative responses in breast and endometrium were not observed.
Compound: 8,9-Dehydroestrone
SMILES: O=C1[C@@]2([C@H](C3=C(c4c(cc(O)cc4)CC3)CC2)CC1)C
InChIKey: OUGSRCWSHMWPQE-WMZOPIPTSA-N
Synonyms: 8,9-Dehydroestrone, 474-87-3, 8,9-Dehydro Estrone, 3-hydroxyestra-1,3,5(10),8-tetraen-17-one, 7C1N8RKG9F, 2911-90-2, (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one, Delta-8,9-Dehydro Estrone, delta8-Dehydraestrone, UNII-7C1N8RKG9F, Estratetraenone, (+-)-delta8-Dehydraestrone, Hippulin, ?8-Isoequilin, ?8-Dehydroestrone, .DELTA.8-ISOEQUILIN, SCHEMBL6297566, .DELTA.8-DEHYDROESTRONE, (+-)-3-Hydroxyestra-1,3,5(10),8-tetraen-17-one, SCHEMBL29906221, DTXSID40197125, OUGSRCWSHMWPQE-WMZOPIPTSA-N, Estra-1,3,5(10),8-tetraen-17-one, 3-hydroxy-, (+-)-, .DELTA.8,9-DEHYDROESTRONE, FD20911, Estra-1,3,5(10),8-tetraen-3-ol-17-one, 3-hydroxy-estra-1,3,5(10),8-tetraen-17-one, Q27268036, 13beta-Methyl-3-hydroxygona-1,3,5(10),8-tetraen-17-one, ESTRA-1,3,5(10),8-TETRAEN-17-ONE, 3-HYDROXY-, 13beta-Methyl-3-hydroxygona-1,3,5(10), 8-tetraen-17-one
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 8,9-Dehydroestrone, or Δ8-estrone, also known as estra-1,3,5(10),8-tetraen-3-ol-17-one, is a naturally occurring estrogen found in horses which is closely related to equilin, equilenin, and estrone, and, as the 3-sulfate ester sodium salt, is a minor constituent (3.5%) of conjugated estrogens (Premarin). It produces 8,9-dehydro-17β-estradiol as an important active metabolite, analogously to conversion of estrone or estrone sulfate into estradiol. The compound was first described in 1997. In addition to 8,9-dehydroestrone and 8,9-dehydro-17β-estradiol, 8,9-dehydro-17α-estradiol is likely also to be present in conjugated estrogens, but has not been identified at this time.
Compound: 793-89-5
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@H](O)[C@H](C4)O)(C)CC3)CC2)cc1
InChIKey: PROQIPRRNZUXQM-LMMHAMTPSA-N
Synonyms: 793-89-5, 16,17-epi-Estriol, DTXSID60611651, RefChem:437501, DTXCID50562406, 16,17-Epiestriol, trans-Estriol, Estriol EP Impurity G, (16b,17a)-Estra-1,3,5(10)-triene-3,16,17-triol, (8R,9S,13S,14S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol, Estra-1,3,5(10)-triene-3,16beta,17alpha-triol (16,17-epi-Estriol), Estriol Impurity G, 16b,17a-Estriol, 16b-Hydroxy-17a-estradiol, SCHEMBL4896486, CHEMBL1627346, SCHEMBL29906163, PROQIPRRNZUXQM-LMMHAMTPSA-N, LMST02010045, FE63307, Estra-1,3,5(10)-triene-3,16b,17a-triol, Estra-1(10),2,4-triene-3,16beta,17alpha-triol, Estra-1,3,5(10)-triene-3,16beta,17alpha-triol, trans-Estriol, 16,17-Epiestriol, Estra-1,3,5(10)-triene-3,16,17-triol, (16beta,17alpha)-, Estra-1,3,5(10)-triene-3,16beta,17alpha-triol (7CI,8CI), 16,17-epi-Estriol, 16beta,17alpha-Estriol, Estriol Imp. G (EP), 16beta-Hydroxy-17alpha-estradiol, (16beta,17alpha)-Estra-1,3,5(10)-triene-3,16,17-triol
Theoretical properties:
molecular_formula: C18H24O3
molecular_weight: 288.4 g/mol
exact_mass: 288.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 16β,17α-Epiestriol, or 16,17-epiestriol, also known as 16β-hydroxy-17α-estradiol, as well as estra-1,3,5(10)-triene-3,16β,17α-triol, is a minor and weak endogenous steroidal estrogen that is related to 17α-estradiol and estriol. Along with estriol, 16β,17α-epiestriol has been detected in the urine of women during the late pregnancy stage. It shows preferential affinity for the ERβ over the ERα.
Compound: 573-22-8
SMILES: O=C1c2c(c3c(cccc3)cc2)CCC1
InChIKey: KBARGPSSEIXDQU-UHFFFAOYSA-N
Synonyms: 573-22-8, 1,2,3,4-Tetrahydrophenanthren-1-one, 1-Oxo-1,2,3,4-tetrahydrophenanthrene, NSC-15301, NSC-117487, RAN6R458LN, 1-keto-1,2,3,4-tetrahydrophenanthrene, DTXSID50280072, RefChem:907769, DTXCID50231226, 3,4-Dihydro-2H-phenanthren-1-one, 3,4-dihydrophenanthren-1(2h)-one, 1,2,3,4-TETRAHYDRO-1-PHENANTHRENONE, CHEMBL88130, MLS002638423, 1(2H)-Phenanthrone,4-dihydro-, 1(2H)-Phenanthrenone,4-dihydro-, 1,3,4-Tetrahydrophenanthren-1-one, 1,3,4-Tetrahydro-1-oxophenanthrene, 1-Oxo-1,3,4-tetrahydrophenanthrene, NSC15301, SCHEMBL7413330, KBARGPSSEIXDQU-UHFFFAOYSA-N, HMS3089J08, 3,4-dihydro-2H-phenantren-1-one, 3,4-Dihydro-1(2H)-phenanthrenone, 3,4,-dihydro-2h-phenanthren-1-one, BDBM50146059, NSC117487, oxo-1,2,3,4-tetrahydrophenanthrene, AKOS006229441, 1(2H)-Phenanthrenone, 3,4-dihydro-, 1-Keto-1,2,3,4-tetrahydro-phenanthren, 1-Keto-1,2,3,4-tetra-hydrophenanthrene, SMR001547904, NS00004440
Theoretical properties:
molecular_formula: C14H12O
molecular_weight: 196.24 g/mol
exact_mass: 196.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: This is a list of all the United States Supreme Court cases from volume 573 of the United States Reports:
Compound: Estriol triacetate
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)C)[C@@H](C4)OC(=O)C)(C)CC3)CC2)cc1)C
InChIKey: DKZPDNPWKHTWCC-YYTJJFCCSA-N
Synonyms: Estriol triacetate, 2284-32-4, Oestriol triacetate, ESTRIOL, TRIACETATE, UNII-Y14M23K44M, Y14M23K44M, ESTRIOL TRIACETATE [MI], Estra-1,3,5(10)-triene-3,16-alpha,17-beta-triol, triacetate (ester), Estra-1,3,5(10)-triene-3,16-.alpha.,17-.beta.-triol, triacetate, ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 3,16,17-TRIACETATE, (16.ALPHA.,17.BETA.)-, RefChem:137947, Estra-1,3,5(10)-triene-3,16-alpha,17-beta-triol, triacetate, ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 3,16,17-TRIACETATE, (16ALPHA,17BETA)-, 636-592-8, DKZPDNPWKHTWCC-YYTJJFCCSA-N, Estriol 3,16,17-triacetate, Estriol 3,16a,17b-Triacetate, [(8R,9S,13S,14S,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate, Estriol 3,16.alpha.,17.beta.-triacetate, Estra-1,3,5(10)-triene-3,16,17-triol, triacetate, (16.alpha.,17.beta.)-, Estriol Impurity 26, SCHEMBL2519920, DTXSID90945537, Estra-1,3,5(10)-triene-3,16,17-triol, triacetate, (16a,17b)-, Estriol 3,16alpha,17beta-triacetate, Q27294123, 16,17-Bis(acetyloxy)estra-1,3,5(10)-trien-3-yl acetate #, 16alpha,17beta-Estra-1(10),2,4-triene-3,16,17-triyl triacetate, Estriol 3,16,17-triacetate;(8R,9S,13S,14S,16R,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triyl triacetate
Theoretical properties:
molecular_formula: C24H30O6
molecular_weight: 414.5 g/mol
exact_mass: 414.20423867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estriol triacetate is an estrogen medication and an estrogen ester – specifically, the triacetate ester of estriol – which was never marketed. It has been said to be 10 times as physiologically active as estriol.
Compound: 142629-43-4
SMILES: o1c(nc2c1ccc(c2)O)-c3ccc(O)cc3
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Synonyms: 142629-43-4, 5-Benzoxazolol, 2-(4-hydroxyphenyl)-, 2-(4-Hydroxyphenyl)-1,3-benzoxazol-5-ol, 2-(4-Hydroxyphenyl)-5-benzoxazolol, 2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol, 9R07VD5I9B, CHEMBL187392, WAY-818, WAY-166818, 2-(4-Hydroxy-phenyl)-benzooxazol-5-ol, UNII-9R07VD5I9B, orb3135555, SCHEMBL4476460, DTXSID00465458, DPAMLAKLEWYMGF-UHFFFAOYSA-N, BDBM50154057, PD179950
Theoretical properties:
molecular_formula: C13H9NO3
molecular_weight: 227.21 g/mol
exact_mass: 227.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: WAY-166818 is a synthetic, nonsteroidal estrogen related to WAY-200070 which is used in scientific research. It acts as a highly selective full agonist of the ERβ, with 57- and 164-fold selectivity for the ERβ over the ERα in the rat and mouse, respectively. At the human ERβ and ERα, WAY-166818 has IC50 values of 29 nM and 1227 nM (25-fold difference), respectively. The compound has been verified to cross the blood-brain-barrier in rodents.
Compound: Estradiol-3-benzoate-17-butyrate
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCC)CC4)(C)CC3)CC2)cc1)c5ccccc5
InChIKey: MKYFGNOOEKZNPW-ZRJUGLEFSA-N
Synonyms: Estradiol-3-benzoate-17-butyrate, 63042-18-2, ZE4IGI4UMH, Estradiol-3-benzoate-17-n-butyrate, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-benzoate 17-butanoate, RefChem:137927, 263-807-9, [(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate, MFCD00056540, C29H34O4, EINECS 263-807-9, beta-Estradiol-3-benzoate 17-N-butyrate, UNII-ZE4IGI4UMH, Estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate 17-butyrate, beta-ESTRADIOL 3-BENZOATE 17-n-BUTYRATE, SCHEMBL2596563, DTXSID20978979, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 3-benzoate 17-butanoate, AS-83037, NS00055964, C16121, 17beta-(Butanoyloxy)estra-1(10),2,4-trien-3-yl benzoate, (17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate 17-butanoate
Theoretical properties:
molecular_formula: C29H34O4
molecular_weight: 446.6 g/mol
exact_mass: 446.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 33
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol benzoate (EB), sold under the brand name Progynon-B among others, is an estrogen medication which is used in hormone therapy for menopausal symptoms and low estrogen levels in women, in hormone therapy for transgender women, and in the treatment of gynecological disorders. It is also used in the treatment of prostate cancer in men. Estradiol benzoate is used in veterinary medicine as well. When used clinically, the medication is given by injection into muscle usually two to three times per week.
Side effects of estradiol benzoate include breast tenderness, breast enlargement, nausea, headache, and fluid retention. Estradiol benzoate is an estrogen and hence is an agonist of the estrogen receptor, the biological target of estrogens like estradiol. It is an estrogen ester and a prodrug of estradiol in the body. Because of this, it is considered to be a natural and bioidentical form of estrogen.
Estradiol benzoate was discovered in 1933 and was introduced for medical use that same year. It was the first estradiol ester to be discovered or marketed, and was one of the first estrogens to be used in medicine. Along with estradiol dipropionate, estradiol benzoate was among the most widely used esters of estradiol for many years following its introduction. However, in the 1950s, longer-acting estradiol esters that necessitated less frequent injections, such as estradiol valerate and estradiol cypionate, were developed, and have since largely superseded estradiol benzoate. Nonetheless, estradiol benzoate remains widely available throughout the world. It is not available for medical use in the United States, but is available there for use in veterinary medicine.
Compound: 2-ETHYLHEXYL ACRYLATE
SMILES: O=C(OCC(CCCC)CC)C=C
InChIKey: GOXQRTZXKQZDDN-UHFFFAOYSA-N
Synonyms: 2-ETHYLHEXYL ACRYLATE, 103-11-7, 2-Ethylhexyl 2-propenoate, Acrylic acid, 2-ethylhexyl ester, 2-Ethyl-1-hexyl acrylate, 2-Propenoic acid, 2-ethylhexyl ester, 1-Hexanol, 2-ethyl-, acrylate, acrylic acid 2-ethylhexyl ester, DTXSID9025297, HR49R9S6XG, DTXCID405297, RefChem:6740, 203-080-7, 618-950-5, 2-ethylhexyl prop-2-enoate, Ethylhexyl acrylate, 2-ETHYLHEXYLACRYLATE, NSC 4803, Mono(2-ethylhexyl) acrylate, 2-Ethylhexylester kyseliny akrylove, 2EHA, NSC-4803, MFCD00084372, 2-ethylexyl acrylate, 2EHA; EHA; JR 910; NSC 4803; Norsocryl 2-EHA, CAS-103-11-7, CCRIS 3430, HSDB 1121, Octyl Acrylate Monomer, EINECS 203-080-7, 90530-31-7, UNII-HR49R9S6XG, BRN 1765828, AI3-03833, 2-Ethylhexylester kyseliny akrylove [Czech], ethylhexylacrylate, EINECS 215-330-2, MFCD00009495, 1-Hexanol, acrylate, 2-ethylhexyl propenoate, Acrylic Acid 2-Ethylhexyl Ester Monomer, 2-Ethylhexanol acrylate, JC BASE ACRYLATE, NORSOCRYL 2-EHA, EC 203-080-7, 2-Ethylhexyl Acrylate Resin, SCHEMBL14869, 2-Ethylhexyl Acrylate Monomer, orb3139181, SCHEMBL7624576, Acrylic acid-2-ethylhexyl ester, CHEMBL1574328, SCHEMBL19924544, CHEBI:82465, 2-Ethylhexyl acrylate (2-EHA), Acrylic Acid Octyl Ester Monomer, NSC4803, 2-Ethylhexyl ester of acrylic acid, Tox21_202053, Tox21_303227, WLN: 4Y2 & 1OV1U1, MSK001820, 2-ETHYLHEXYL ACRYLATE [IARC], AKOS015894409, MSK001820-100B, (+/-)-Acrylic acid 2-ethylhexyl ester, MSK001820-1000B, NCGC00091115-01, NCGC00091115-02, NCGC00091115-03, NCGC00256960-01, NCGC00259602-01, LS-14013, 2-Ethylhexyl acrylate, analytical standard, DB-030721, A0144, NS00007111, 2-Ethylhexyl Acrylate Monomer, stab. w/MEHQ, C19420, F053288, Q209383, 2-Ethylhexyl Acrylate Monomer (stabilized with MEHQ), 2-Ethylhexyl acrylate Solution in Acetone, 1000ug/mL, 2-Ethylhexyl acrylate Solution in Acetone, 100ug/mL, 2-Ethylhexyl acrylate, 98%, contains >=0.001-<=0.11% monomethyl ether hydroquinone as stabilizer, 93460-77-6
Theoretical properties:
molecular_formula: C11H20O2
molecular_weight: 184.27 g/mol
exact_mass: 184.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 13
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pleasant
boiling_point: 417 to 424 °F at 760 mmHg (NTP, 1992)
melting_point: -130 °F (NTP, 1992)
density: 0.885 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 72 °F (NTP, 1992)
flash_point: 180 °F (NTP, 1992)
vapor_pressure: 0.01 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: 2-Ethylhexyl acrylate can cause cancer according to California Labor Code and the World Health Organization's International Agency for Research on Cancer (IARC).
wikipedia: 2-Ethylhexyl acrylate is a colorless liquid acrylate used in the making of paints, plastics and adhesives. It has an odor that has been variously described as pleasant or acrid and musty.
Compound: 23392-54-3
SMILES: Oc1cc2c(C3=C([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)cc1
InChIKey: UWYDUSMQFLTKBQ-BZSNNMDCSA-N
Synonyms: 23392-54-3, 23392-52-1, (13S,14S,17S)-13-Methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol, Estra-1,3,5(10),8-tetraene-3,17b-diol, dl-?8,9-Dehydroestradiol, SCHEMBL8048898, SCHEMBL29906155, DTXSID701047903, Estra-1,3,5(10),8-tetraene-3,17beta-diol
Theoretical properties:
molecular_formula: C18H22O2
molecular_weight: 270.4 g/mol
exact_mass: 270.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 8,9-Dehydroestradiol, or Δ8-17β-estradiol, also known as estra-1,3,5(10),8-tetraen-17β-ol-3-one, is a naturally occurring steroidal estrogen found in horses which is closely related to equilin, equilenin, and estradiol, and, as the 3-sulfate ester sodium salt, is a minor constituent of conjugated estrogens (Premarin). It is also an important active metabolite of 8,9-dehydroestrone, analogously to conversion of estrone or estrone sulfate into estradiol.
Compound: YT76GY6AFD
SMILES: O(c1c(OC)c2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)cc1OC)C
InChIKey: HRVXCJHYWIFSOQ-LEZVPBBQSA-N
Synonyms: YT76GY6AFD, MP-2001, 2,3,4-Trimethoxyestra-1,3,5(10)-trien-17beta-ol, 4314-54-9, Estra-1,3,5(10)-trien-17beta-ol, 2,3,4-trimethoxy-, Estra-1,3,5(10)-trien-17.beta.-ol, 2,3,4-trimethoxy-, Estra-1,3,5(10)-trien-17-ol, 2,3,4-trimethoxy-, (17.beta.)-, 2,3,4-Trimethoxyestra-1,3,5(10)-trien-17-beta-ol, Estra-1,3,5(10)-trien-17-ol, 2,3,4-trimethoxy-, (17beta)-, 2,3,4-TRIMETHOXYESTRA-1,3,5(10)-TRIEN-17-.BETA.-OL, 2,3,4-TRIMETHOXYESTRA-1,3,5(10)-TRIEN-17.BETA.-OL, RefChem:159859, UNII-YT76GY6AFD, SCHEMBL29635930, HRVXCJHYWIFSOQ-LEZVPBBQSA-N, DTXSID401046849, MP 2001, 2,3,4-Trimethoxyestra-1(10),2,4-trien-17-ol-, (17.beta.)-
Theoretical properties:
molecular_formula: C21H30O4
molecular_weight: 346.5 g/mol
exact_mass: 346.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 47.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MP-2001, also known as 2,3,4-trimethoxyestra-1,3,5(10)-trien-17β-ol or 2,4-dimethoxyestradiol 3-methyl ether, is a steroid and derivative of estradiol that was described in 1966 and is devoid of estrogenic activity but produces potent analgesic effects in animals. It was never marketed.
Compound: Pregna-4, 17-hydroxy-, (17.alpha.)-
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(C=C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: ILGPJZIKYMIGMU-SJFWLOONSA-N
Synonyms: Pregna-4, 17-hydroxy-, (17.alpha.)-, NSC8105, SCHEMBL10713555, NSC15466
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 20α-Dihydrotrengestone (20α-DHTG), also known as 20α-hydroxytrengestone, as well as 6-chloro-20(S)-hydroxy-9β,10α-pregna-1,4,6-trien-3-one, is a progestin and the major active metabolite of trengestone. It appears that trengestone is a prodrug of 20α-DHTG, as it is largely transformed into this metabolite when given orally in humans. 20α-DHTG has potent progestogenic activity similarly to trengestone.
Compound: 3-Benzoxepin
SMILES: O1C=Cc2ccccc2C=C1
InChIKey: APSZPCTXHHKIQO-UHFFFAOYSA-N
Synonyms: 3-Benzoxepin, 264-13-1, benzo[d]oxepine, 4,5-Benzooxepin, MWA8J394LK, SCHEMBL2059126, SCHEMBL5672953, DTXSID401029265, Q27095032
Theoretical properties:
molecular_formula: C10H8O
molecular_weight: 144.17 g/mol
exact_mass: 144.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Benzoxepin is an annulated ring system with an aromatic benzene ring and a non-aromatic, unsaturated, oxygen-containing seven-membered heterocyclic oxepin.  The first synthesis was described by Karl Dimroth and coworkers in 1961.  It is one of the three isomers of  the benzoxepins.