JAZL/ChemGist-CHON huggingface dataset:
Compound: Apoptone
SMILES: O[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](O)CC4)CC3)C)CC2)CC1)C
InChIKey: CKAXZOYFIHQCBN-JRRMKBMNSA-N
Synonyms: Apoptone, 183387-50-0, 891O182ZP5, Pregn-20-yne-3,17-diol, (3alpha,5alpha,17alpha)-, 17alpha-Ethynyl-5alpha-androstane-3alpha,17beta-diol, RefChem:558418, 17ALPHA-ETHYNYL-5ALPHA-ANDROSTANE-3ALPHA, 17BETA-DIOL, (1S,2S,5R,7S,10R,11S,14R,15S)-14-ethynyl-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecane-5,14-diol, HE3235, HE-3235, HE 3235, (3R,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol, UNII-891O182ZP5, ethynylandrostanediol, orb1704933, SCHEMBL3402872, DTXSID70171418, MFCD25976822, 17alpha-Ethynyl-3alpha-androstanediol, DB06307, (3R,5S,8R,9S,10S,13S,14S,17R)-17-ETHYNYL-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL, DA-64088, HY-16247, NS00070098, 5alpha,17alpha-Pregn-20-yne-3alpha,17-diol, HE3235, HE-3235, HE3235, Apotone, Q27269981, 17.ALPHA.-ETHYNYL-5.ALPHA.-ANDROSTANE-3.ALPHA., 17.BETA.-DIOL, PREGN-20-YNE-3,17-DIOL, (3.ALPHA.,5.ALPHA.,17.ALPHA.)-
Theoretical properties:
molecular_formula: C21H32O2
molecular_weight: 316.5 g/mol
exact_mass: 316.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 17α-Ethynyl-3α-androstanediol (developmental code names HE-3235, Apoptone), also known as 17α-ethynyl-5α-androstane-3α,17β-diol, is a synthetic androstane steroid and a 17α-substituted derivative of 3α-androstanediol which was never marketed. It was under development for the treatment of prostate cancer but was discontinued.
17α-Ethynyl-3α-androstanediol itself shows very low affinity for steroid receptors, including the ARTooltip androgen receptor, ERαTooltip estrogen receptor alpha, ERβTooltip estrogen receptor beta, PRTooltip progesterone receptor, and GRTooltip glucocorticoid receptor, and its mechanism of action is not well-characterized. It produces 5α-dihydroethisterone (5α-dihydro-17α-ethynyltestosterone), a ligand of several steroid hormone receptors, and 17α-ethynyl-3β-androstanediol, an estrogen, as active metabolites. These metabolites may contribute importantly to the biological activity of 17α-ethynyl-3α-androstanediol, with 17α-ethynyl-3α-androstanediol potentially serving as a prodrug.

Analogues of 17α-ethynyl-3α-androstanediol include 17α-ethynyl-3β-androstanediol, ethinylandrostenediol (17α-ethynyl-5-androstenediol), ethandrostate (17α-ethynyl-5-androstenediol 3β-cyclohexanepropionate), ethinylestradiol (17α-ethynylestradiol), ethisterone (17α-ethynyltestosterone), and 5α-dihydroethisterone (17α-ethynyldihydrotestosterone).
Compound: 2-HYDROXYESTRIOL
SMILES: Oc1c(O)cc2CC[C@@H]3[C@@H](c2c1)CC[C@]4([C@H]3C[C@@H](O)[C@@H]4O)C
InChIKey: ZUGCDOZAVASBQT-SLVREZFOSA-N
Synonyms: 2-HYDROXYESTRIOL, 1232-80-0, XS3NDJ547R, DTXSID10924400, RefChem:87528, DTXCID301767406, 2-HYDROXY-16ALPHA,17BETA-ESTRIOL, 2,16 alpha-dihydroxyestradiol /OD/ estra-1,3,5(10)-triene-2,3,16 alpha,17 beta-tetrol, 634-142-5, (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,16,17-tetrol, (16a,17ss)-Estra-1,3,5(10)-triene-2,3,16,17-tetrol; 2-Hydroxy-16a,17ss-estriol, 2-Hydroxy-16alpha,17.beta.-estriol, UNII-XS3NDJ547R, SCHEMBL940868, CHEMBL1908073, Estra-1(10),2,4-triene-2,3,16alpha,17beta-tetrol, Estra-1,3,5(10)-triene-2,3,16alpha,17beta-tetrol, Estra-1,3,5(10)-triene-2,3,16,17-tetrol, (16.alpha.,17.beta.)-, 2-HYDROXY-16.ALPHA.,17.BETA.-ESTRIOL, 2,3,16alpha,17beta-Tetrahydroxy-1,3,5(10)-estratriene, (16.ALPHA.,17.BETA.)-ESTRA-1,3,5(10)-TRIENE-2,3,16,17-TETROL
Theoretical properties:
molecular_formula: C18H24O4
molecular_weight: 304.4 g/mol
exact_mass: 304.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 80.9 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: 2-Hydroxyestriol, also known as estra-1,3,5(10)-triene-2,3,16α,17β-tetrol, is an endogenous catechol estrogen and metabolite of estriol. It is a suspected carcinogen of carcinogenicity category 2.
Compound: 4-Hydroxyestriol
SMILES: Oc1c(O)ccc2c1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](O)[C@@H]4O)C
InChIKey: KKXSCWWODCABHQ-OZPBLJIJSA-N
Synonyms: 4-Hydroxyestriol, 60021-32-1, I8867W65UC, DTXSID20975448, Estra-1,3,5(10)-triene-3,4,16,17-tetrol, (16alpha,17beta)-, RefChem:99316, DTXCID701402850, (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,16,17-tetrol, UNII-I8867W65UC, SCHEMBL5470926, Estra-1(10),2,4-triene-3,4,16alpha,17beta-tetrol, ESTRA-1,3,5(10)-TRIENE-3,4,16,17-TETROL, (16.ALPHA.,17.BETA.)-
Theoretical properties:
molecular_formula: C18H24O4
molecular_weight: 304.4 g/mol
exact_mass: 304.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 80.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Hydroxyestriol, also known as estra-1,3,5(10)-triene-3,4,16α,17β-tetrol, is an endogenous catechol estrogen and metabolite of estriol. It has been found in pregnancy urine.
SMILES: N12Cc3c([nH]c4c3cccc4)C(=C)[C@H](\C(\C1)=C/C)CC2
InChIKey: LCVACABZTLIWCE-CRAFIKPXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: APPARICINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 56699-31-1
SMILES: O=C(O[C@@H]1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC)CC4)(C)CC3)CC2)(C)CC1)CC
InChIKey: AWORKLQNESDOMD-YMKPZFJOSA-N
Synonyms: 56699-31-1, testosterone dipropionate, Androst-4-ene-3,17-diol, dipropanoate, (3beta,17beta)-, Androst-4-ene-3,17-diol, dipropanoate, (3|A,17|A)-, [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate, Androst-4-ene-3beta,17beta-diol, dipropionate, Testosterone Impurity 83, TUU5UC8X96, DTXSID901337067, HY-U00272, AKOS040744172, CS-7209, Androst-4-ene-3,17-diol, dipropionate, DA-50464, Androst-4-ene-3??17??diol, dipropionate, Androst-4-ene-3,17-diol, dipropanoate, (3,17)-, Androst-4-ene-3,17-diol, dipropanoate, (3??,17??)-, (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl dipropionate
Theoretical properties:
molecular_formula: C25H38O4
molecular_weight: 402.6 g/mol
exact_mass: 402.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone acetate propionate, or testosterone 3β-acetate 17β-propanoate, also known as 4-androstenediol acetate propionate, as well as androst-4-ene-3β,17β-diol 3β-acetate 17β-propanoate, is a synthetic anabolic-androgenic steroid and an androgen ester which was never marketed. It is the 3β-acetate, 17β-propionate (propanoate) diester of testosterone (androst-4-en-17β-ol-3-one), or, more accurately, of 4-androstenediol (androst-4-ene-3β,17β-diol).
Compound: Androst-4-ene-3beta,17beta-diol diacetate
SMILES: O=C(O[C@@H]1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)C)CC4)(C)CC3)CC2)(C)CC1)C
InChIKey: FKDRTPPOFBKQAT-FQJIPJFPSA-N
Synonyms: Androst-4-ene-3beta,17beta-diol diacetate, 8TXA2E96LO, 3beta,17beta-Diacetoxyandrost-4-ene, UNII-8TXA2E96LO, NSC-11249, Androst-4-ene-3beta,17beta-diol, diacetate, Androst-4-ene-3,17-diol, diacetate, (3beta,17beta)-, 4136-03-2, 3.BETA.,17.BETA.-DIACETOXYANDROST-4-ENE, Androst-4-ene-3.beta.,17.beta.-diol, diacetate, ANDROST-4-ENE-3.BETA.,17.BETA.-DIOL DIACETATE, ANDROST-4-ENE-3,17-DIOL, DIACETATE, (3.BETA.,17.BETA.)-, RefChem:112621, CHEBI:79826, DTXSID80961640, 3beta,17beta-Androst-4-ene-3,17-diyl diacetate, Q27148964, (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
Theoretical properties:
molecular_formula: C23H34O4
molecular_weight: 374.5 g/mol
exact_mass: 374.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androst-4-ene-3beta,17beta-diol diacetate is a steroid ester.
wikipedia: 4-Androstenediol, also known as androst-4-ene-3β,17β-diol, is an androstenediol that is converted to testosterone. The conversion rate is about 15.76%, almost triple that of 4-androstenedione, due to utilization of a different enzymatic pathway. There is also some conversion into estrogen, since testosterone is the metabolic precursor of the estrogens.
4-Androstenediol is closer to testosterone structurally than 5-androstenediol, and has androgenic effects, acting as a weak partial agonist of the androgen receptor. However, due to its lower intrinsic activity in comparison, in the presence of full agonists like testosterone or dihydrotestosterone (DHT), 4-androstenediol has antagonistic actions, behaving more like an antiandrogen.
4-Androstenediol is very weakly estrogenic. It has approximately 0.5% and 0.6% of the affinity of estradiol at the ERα and ERβ, respectively.
SMILES: O=C(OC1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C[C@@H](OC(=O)C)CC4)CC3)C)CC2)CC1)C)CCC
InChIKey: ORLSJEJHBHEYAC-WVBRLFSISA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(OC1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C[C@@H](OC(=O)C)CC4)CC3)C)CC2)CC1)C)CC
InChIKey: JDSHKUCLJUXHAY-KQDGCAGKSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O(c1ccc(/C(/c2cc(O)ccc2)=C(/c3ccccc3)\CC)cc1)CCN(C)C
InChIKey: ZQZFYGIXNQKOAV-QPLCGJKRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,1,2-Triphenylethanol
SMILES: OC(c1ccccc1)(c2ccccc2)Cc3ccccc3
InChIKey: QMPKJVBRCQVFLL-UHFFFAOYSA-N
Synonyms: 1,1,2-Triphenylethanol, alpha,alpha-Diphenylbenzeneethanol, DTXSID60871076, RefChem:409604, DTXCID60818749, 224-614-5, 4428-13-1, 1,1,2-Triphenylethan-1-ol, 1,2-Triphenylethanol, triphenylethanol, NSC56476, Benzyldiphenylcarbinol, Benzeneethanol, .alpha.,.alpha.-diphenyl-, Ethanol,1,2-triphenyl-, 1,1,2-Triphenyl-ethanol, NCIOpen2_002305, Benzhydrol, .alpha.-benzyl-, SCHEMBL912792, CHEMBL118088, SCHEMBL4533278, SCHEMBL6599306, SCHEMBL8477408, SCHEMBL10560458, Benzeneethanol,.alpha.-diphenyl-, Phenethyl alcohol,.alpha.-diphenyl-, NSC-56476, AKOS024323338, 1-BENZYL-1,1-DIPHENYLMETHANOL, NS00048484, 1,1,2-triphenylethanol;|A,|A-Diphenylbenzeneethanol
Theoretical properties:
molecular_formula: C20H18O
molecular_weight: 274.4 g/mol
exact_mass: 274.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 20.2 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: Triphenylethanol, or 1,1,2-triphenylethanol, is an organic compound with a condensed structural formula of (C6H5)2C(OH)CH2C6H5, and is related to triphenylethylene, from which it can be prepared by hydration. It is the structural analog of two drugs, the never-marketed antiestrogen ethamoxytriphetol (MER-25) and the withdrawn lipid-lowering agent triparanol, as both contain the 1,1,2-triphenylethanol moiety within their structure.
There are three isomeric compounds with a "triphenylethanol" structure:

1,1,2-triphenylethanol;
1,2,2-triphenylethanol, with a condensed structural formula of (C6H5)2CHCH(C6H5)OH, which exists as a pair of enantiomers; and,
2,2,2-triphenylethanol, with a condensed structural formula of (C6H5)3CCH2OH.
SMILES: O(c1ccc(/C(/c2ccc(O)cc2)=C(/c3ccccc3)\CC)cc1)CCN
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Bisexovis
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](OC(=O)CC)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)CC
InChIKey: ZDDFOEZPFDWEQS-YMKPZFJOSA-N
Synonyms: Bisexovis, Ginandrin, Stenandiol, Androstenediol dipropionate, 2297-30-5, B8PUA3O92E, DTXSID50878670, ANDROST-5-ENE-3-beta,17-beta-DIOL, DIPROPIONATE, EM-1410, Androst-5-ene-3,17-diol, dipropanoate, (3-beta,17-beta)-, RefChem:1076978, DTXCID301016712, Androst-5-ene-3,17-diol, dipropanoate, (3beta,17beta)-, 218-943-3, Androst-5-ene-(3beta,17beta)-diol dipropionate, EINECS 218-943-3, UNII-B8PUA3O92E, BRN 2547313, SCHEMBL3497885, ANDROSTENEDIOL DIPROPIONATE [MI], [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate, 3beta,17beta-Androst-5-ene-3,17-diyl dipropanoate, Q27274510, Androst-5-ene-3-.beta.,17-.beta.-diol, dipropionate, ANDROST-5-ENE-(3.BETA.,17.BETA.)-DIOL DIPROPIONATE, ANDROST-5-ENE-3,17-DIOL, DIPROPANOATE, (3-.BETA.,17-.BETA.)-
Theoretical properties:
molecular_formula: C25H38O4
molecular_weight: 402.6 g/mol
exact_mass: 402.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Androstenediol dipropionate (brand names Bisexovis, Bisexovister, Ginandrin, Stenandiol), or 5-androstenediol 3β,17β-dipropionate, also known as androst-5-ene-3β,17β-diol 3β,17β-dipropionate, is a synthetic anabolic–androgenic steroid and an androgen ester – specifically, the dipropionate diester of 5-androstenediol (androst-5-ene-3β,17β-diol) – which has been marketed in Europe, including in Spain, Italy, and Austria.
Compound: 3FFM4L8F61
SMILES: O(C1=CC2=CC[C@H]3[C@H]4[C@]([C@](O)(C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)CCCCCC
InChIKey: QPBGOXFXPXMJBT-UXUCURBISA-N
Synonyms: 3FFM4L8F61, UNII-3FFM4L8F61, 3N-Hexoxy-17alpha-methylandrost-3,5-dien-17beta-ol, 1852-73-9, Androsta-3,5-dien-17beta-ol, 3-(hexyloxy)-17-methyl-, 3N-HEXOXY-17.ALPHA.-METHYLANDROST-3,5-DIEN-17.BETA.-OL, ANDROSTA-3,5-DIEN-17.BETA.-OL, 3-(HEXYLOXY)-17-METHYL-, RefChem:95833, DTXSID701337085, Q27257157
Theoretical properties:
molecular_formula: C26H42O2
molecular_weight: 386.6 g/mol
exact_mass: 386.318480578 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methyltestosterone 3-hexyl ether (brand names Androgénol, Enoltestovis, Enoltestovister), or 17α-methyltestosterone 3-hexyl enol ether, also known as 17α-methylandrost-3,5-dien-17β-ol-3-one 3-hexyl ether, is a synthetic anabolic-androgenic steroid and an androgen ether – specifically, the 3-hexyl ether of methyltestosterone.
SMILES: O=C(N/N=C/1\C=C2[C@]([C@@H]3[C@H]([C@H]4[C@](C(OC(=O)CCCCCC)CC4)(C)CC3)CC2)(C)CC1)C(O)(c5ccccc5)c6ccccc6
InChIKey: PTVXYACXDYZNID-JKNBFTAXSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1O[C@@]2([C@@H]3C=4C(=O)O\C(\C4CC[C@@H]3[C@@H]2CCC)=C/CCC)C5=C1C=CCC5
InChIKey: TYSOMZQRYGBSKN-DRQJQJQISA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Org 2058
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)CO)[C@@H](C4)CC)(C)CC3)CC2)CC1
InChIKey: IJLXLZGJDSJGIQ-BILPMHSYSA-N
Synonyms: Org 2058, Org-2058, ORG2058, 24320-06-7, DTXSID20875414, O-2058, (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one, (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-one, RefChem:928259, DTXCID101013536, 16alpha-Ethyl-21-hydroxy-19-nor-4-pregnene-3,20-dione, CHEMBL2311103, [3H]ORG2058, [3H]-ORG2058, GTPL3453, GTPL3454, orb1695794, SCHEMBL3273165, 16alpha-Ethyl-21-hydroxy-19-norpregn-4-ene-3,20-dione, BDBM50422735, AKOS040753387, Q27088212, (16alpha)-16-Ethyl-21-hydroxy-19-norpregn-4-ene-3,20-dione, 19-Norpregn-4-ene-3,20-dione, 16-Ethyl-21-hydroxy-, (16alpha)-, (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one-tritiated
Theoretical properties:
molecular_formula: C22H32O3
molecular_weight: 344.5 g/mol
exact_mass: 344.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 54.4 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: ORG-2058, also known as 16α-ethyl-21-hydroxy-19-norprogesterone, is a progestin of the 19-norprogesterone group which was never marketed. It has high affinity for the progesterone receptor (775% of that of progesterone) and has been used in scientific research to study the role of the progesterone receptor in the body. The drug has no affinity for the estrogen receptor or the glucocorticoid receptor (less than 0.2% of the affinities of estradiol and dexamethasone, respectively) and has slight affinity for the mineralocorticoid receptor, but less than that of progesterone.
Compound: Androstenediol 17-acetate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: BMDNPBLUVJZAEA-BPSSIEEOSA-N
Synonyms: Androstenediol 17-acetate, 5937-72-4, Androstenediol 17-acetate [MI], UNII-7P84NJF610, Androst-5-ene-3,17-diol, 17-acetate, (3beta,17beta)-, 7P84NJF610, Androst-5-ene-3,17-diol, 17-acetate, (3.beta.,17.beta.)-, RefChem:112648, [(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate, SCHEMBL605445, DTXSID701312069, HY-U00138, AKOS040744173, CS-7175, androst-5-en-3b,17b-diol 17-acetate, DA-61054, 3beta-Hydroxyandrost-5-en-17beta-yl acetate, Q27268673
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Androstenediol 17β-acetate, or 5-androstenediol 17β-acetate, also known as androst-5-ene-3β,17β-diol 17β-acetate, is a synthetic anabolic-androgenic steroid and an androgen ester – specifically, the C17β acetate ester of 5-androstenediol (androst-5-ene-3β,17β-diol) – which was never marketed.
Compound: Androstenediol 3-acetate
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](O)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)C
InChIKey: OQHMNEGOKQMOFM-BPSSIEEOSA-N
Synonyms: Androstenediol 3-acetate, 1639-43-6, [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, D4E4G12S6G, Androst-5-ene-3beta,17beta-diol 3-acetate, NSC-83276, (3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate, Androst-5-ene-3,17-diol, 3-acetate, (3beta,17beta)-, Androstenediol 3-Acetate (1mg/ml in Acetonitrile), EINECS 216-681-4, UNII-D4E4G12S6G, Androst-5-ene-3,17-diol, 3-acetate, (3.beta.,17.beta.)-, (1S,3aS,3bR,7S,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate, Androst-5-ene-3,17-diol, 3-acetate, (3beta,17beta)-; Androst-5-ene-3beta,17beta-diol, 3-acetate (6CI,7CI,8CI); 3beta-Acetoxyandrost-5-en-17beta-ol; Androstenediol 3-acetate; EM 1304; NSC 83276, NSC83276, 17beta-Hydroxyandrost-5-ene-3beta-yl acetate, SCHEMBL606997, DTXSID201043156, Androst-5-ene-3.beta., 3-acetate, NSC 83276, AKOS015955547, ANDROSTENEDIOL 3-ACETATE [MI], EM-1304, ANDROSTENEDIOL 3-ACETATE, (-)-, FA158754, PD162718, NS00048511, 5-ANDROSTEN-3BETA,17BETA-DIOL 3-ACETATE, Androstenediol 3-Acetate (1 mg/ml in Acetonitrile), Androst-5-ene-3, 3-acetate, (3.beta.,17.beta.)-, Q27276091, Acetic acid (3S,8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester, Androst-5-ene-3beta,17beta-diol, 3-acetate (6CI,7CI,8CI), EM 1304, NSC 83276,Androst-5-ene-3,17-diol, 3-acetate, (3beta,17beta)-, 3beta-Acetoxyandrost-5-en-17beta-ol, Androstenediol 3-acetate
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Androstenediol 3β-acetate, or 5-androstenediol 3β-acetate, also known as androst-5-ene-3β,17β-diol 3β-acetate, is a synthetic anabolic-androgenic steroid and an androgen ester – specifically, the C3β acetate ester of 5-androstenediol (androst-5-ene-3β,17β-diol) – which was never marketed.