JAZL/ChemGist-CHON huggingface dataset:
Compound: Testosterone benzoate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)c5ccccc5)CC4)(C)CC3)CC2)(C)CC1
InChIKey: RZJSCADWIWNGKI-IXKNJLPQSA-N
Synonyms: Testosterone benzoate, 2088-71-3, Testosterone 17-benzoate, Testosterone, benzoate, 387187KT3E, NSC 524278, UNII-387187KT3E, EINECS 218-232-8, NSC-524278, Androst-4-en-3-one, 17-(benzoyloxy)-, (17.beta.)-, 17.BETA.-BENZOYLOXYANDROST-4-EN-3-ONE, ANDROST-4-EN-17.BETA.-OL-3-ONE BENZOATE, RefChem:188325, 17BETA-BENZOYLOXYANDROST-4-EN-3-ONE, ANDROST-4-EN-17BETA-OL-3-ONE BENZOATE, Androst-4-en-3-one, 17-(benzoyloxy)-, (17beta)-, 218-232-8, RZJSCADWIWNGKI-IXKNJLPQSA-N, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate, 3-Oxoandrost-4-en-17-yl benzoate, Testosterone Benzoate (1.0 mg/mL in Acetonitrile), SCHEMBL4264017, DTXSID50943135, C26H32O3, AKOS040760031, 3-Oxoandrost-4-en-17-yl benzoate #, 3-Oxoandrost-4-en-17beta-yl benzoate, FT158002, TS-10107, Testosterone Benzoate 1.0 mg/ml in Acetonitrile, Q27256755, Testosterone 17-benzoate, VETRANAL(TM), analytical standard
Theoretical properties:
molecular_formula: C26H32O3
molecular_weight: 392.5 g/mol
exact_mass: 392.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone benzoate, or testosterone 17β-benzoate, also known as androst-4-en-17β-ol-3-one 17β-benzoate, is a synthetic, injected anabolic–androgenic steroid (AAS) and an androgen ester – specifically, the benzoate C17β ester of testosterone – which was never marketed. It is a prodrug of testosterone and, when administered via intramuscular injection, is associated with a long-lasting depot effect and extended duration of action. The drug was first described in 1936 and was the first androgen ester and ester of testosterone to be synthesized.
Compound: Testosterone palmitate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCCCCCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: OKFBXYQPCPWWRP-SHDAAXGTSA-N
Synonyms: Testosterone palmitate, 991-20-8, UV7U6AQ9KP, DTXSID00912871, Androst-4-en-3-one, 17-((1-oxohexadecyl)oxy)-, (17beta)-, RefChem:188333, DTXCID901341884, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate, UNII-UV7U6AQ9KP, SCHEMBL2023830, 3-Oxoandrost-4-en-17beta-yl hexadecanoate, (17.BETA.)-3-OXOANDROST-4-EN-17-YL PALMITATE, ANDROST-4-EN-3-ONE, 17-((1-OXOHEXADECYL)OXY)-, (17.BETA.)-
Theoretical properties:
molecular_formula: C35H58O3
molecular_weight: 526.8 g/mol
exact_mass: 526.43859571 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 16
heavy_atom_count: 38
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone palmitate,  also known as testosterone hexadecanoate, testosterone 17β-palmitate, and androst-4-en-17β-ol-3-one 17β-palmitate, is an anabolic-androgenic steroid (AAS) and an androgen ester – specifically, the C17β palmitate (hexadecanoate) ester of testosterone – which was never marketed. It is a prodrug of testosterone and, when administered via intramuscular injection, is associated with a long-lasting depot effect and extended duration of action.
Testosterone palmitate is a longer-chain ester of testosterone compared to testosterone undecanoate. Relative to testosterone undecanoate, testosterone palmitate shows higher oral bioavailability. However, no free testosterone was observed after administration of testosterone palmitate, suggesting that it is not hydrolyzed as efficiently as testosterone undecanoate. On the other hand, another study found that testosterone palmitate was hydrolyzed in humans.
Compound: testosterone stearate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: FHJSGESOWQSDBH-MXFPRFFXSA-N
Synonyms: testosterone stearate, 6024-71-1, SCHEMBL5080088, DTXSID001336955
Theoretical properties:
molecular_formula: C37H62O3
molecular_weight: 554.9 g/mol
exact_mass: 554.46989584 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 18
heavy_atom_count: 40
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone stearate, also known as testosterone octadecanoate, testosterone 17β-stearate, and androst-4-en-17β-ol-3-one 17β-stearate, is an injected anabolic-androgenic steroid (AAS) and an androgen ester – specifically, the C17β stearate (octadecanoate) ester of testosterone – which was never marketed. It is a prodrug of testosterone and, when administered via intramuscular injection, is associated with a long-lasting depot effect and extended duration of action. Testosterone stearate may occur naturally in the body.
It has been said that with longer-chain esters of testosterone like testosterone stearate, the duration of action may be so protracted that the magnitude of effect with typical doses may be too low to be appreciable.
Compound: Testosterone phenylbutyrate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCc5ccccc5)CC4)(C)CC3)CC2)(C)CC1
InChIKey: KPKRHHWUOMEERQ-MPZZESAYSA-N
Synonyms: Testosterone phenylbutyrate, SCHEMBL26659907, DTXSID401336957
Theoretical properties:
molecular_formula: C29H38O3
molecular_weight: 434.6 g/mol
exact_mass: 434.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone phenylbutyrate, also known as testosterone phenylbutanoate, testosterone 17β-phenylbutyrate, and androst-4-en-17β-ol-3-one 17β-phenylbutyrate, is a synthetic, injected anabolic-androgenic steroid (AAS) and an androgen ester – specifically, the C17β phenylbutyrate (phenylbutanoate) ester of testosterone – which was never marketed. It is a prodrug of testosterone and, when administered via intramuscular injection, is associated with a long-lasting depot effect and extended duration of action.
Compound: Testosterone isovalerate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC(C)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: MTDSXXUEXHCLTL-CGRIZKAYSA-N
Synonyms: Testosterone isovalerate, SCHEMBL26659923, DTXSID101336958
Theoretical properties:
molecular_formula: C24H36O3
molecular_weight: 372.5 g/mol
exact_mass: 372.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone isovalerate, also known as testosterone isopentanoate, testosterone 17β-isovalerate, and androst-4-en-17β-ol-3-one 17β-isovalerate, is a synthetic, injected anabolic-androgenic steroid (AAS) and an androgen ester – specifically, the C17β isovalerate (isopentanoate) ester of testosterone – which was never marketed. It is a prodrug of testosterone and, when administered via intramuscular injection, is associated with a long-lasting depot effect and extended duration of action.
Compound: Etiocholanediol
SMILES: O[C@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: CBMYJHIOYJEBSB-GCXXXECGSA-N
Synonyms: Etiocholanediol, 5beta-Androstane-3alpha,17beta-diol, 3alpha,17beta-Dihydroxyetiocholane, 5b-Androstane-3a,17b-diol, 5-Androstane-3alpha,17beta-diol, D8A379RX68, (3alpha,5beta,17beta)-androstane-3,17-diol, 5.beta.-Androstane-3.alpha.,17.beta.-diol, CHEBI:36714, DTXSID101017857, Androstane-3,17-diol, (3.alpha.,5.beta.,17.beta.)-, 3.alpha.,17.beta.-Dihydroxyetiocholane, .beta.-Androstane-3.alpha.,17.beta.-diol, (3.ALPHA.,5.BETA.,17.BETA.)-ANDROSTANE-3,17-DIOL, Androstane-3,17-diol, (3alpha,5beta,17beta)-, RefChem:596836, DTXCID801476038, beta-Androstane-3alpha,17beta-diol, 102-165-5, 1851-23-6, ETIOCHOLANDIOL, 3a,17b-Dihydroxyetiocholane, 5B-Androstan-3A,17B-diol, (3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol, (3a,5b,17b)-Androstane-3,17-diol, 5beta-Androstan-3alpha,17beta-diol, (1S,3aS,3bR,5aR,7R,9aS,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol, 5beta-Androstan-3alpha,17beta-diol (1mg/ml in Acetonitrile), UNII-D8A379RX68, 5beta-Androstane-3alpha,17beta-diol; 3alpha,17beta-Dihydroxyetiocholane; Etiocholanediol; beta-Androstane-3alpha,17beta-diol, b-Androstane-3a,17b-diol, beta-Androstane-3a,17b-diol, CHEMBL410494, SCHEMBL1877089, MSK8576, 5??-Androstane-3??,17??-diol, BDBM50375558, LMST02020077, MSK8576-100M, AKOS040756396, FA17909, DB-317833, NS00120618, Q27116935, 5beta-Androstane-3alpha,17beta-diol Solution in Methanol, 100ug/mL, (3R,5R,8R,10S,13S,17S)-10,13-Dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,17-diol
Theoretical properties:
molecular_formula: C19H32O2
molecular_weight: 292.5 g/mol
exact_mass: 292.240230259 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:
pubchem: 5beta-androstane-3alpha,17beta-diol is an androstane-3alpha,17beta-diol.
chembl: ETIOCHOLANDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Etiocholanediol (5β-androstanediol) may refer to:

3α-Etiocholanediol (5β-androstane-3α,17β-diol; etiocholane-3α,17β-diol) – an endogenous intermediate to epiandrosterone
3β-Etiocholanediol (5β-androstane-3β,17β-diol; etiocholane-3β,17β-diol) – an endogenous intermediate to epietiocholanolone
Compound: 6038-31-9
SMILES: O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: CBMYJHIOYJEBSB-VXZRPZIYSA-N
Synonyms: 6038-31-9, 5beta-androstane-3beta,17beta-diol, 5alpha-Androstene-3beta,17beta-diol, N5O0J576TA, (3beta,5beta,17beta)-androstane-3,17-diol, CHEBI:36715, DTXSID501312594, RefChem:1073387, DTXCID301742385, 3b,17b-Dihydroxyetiocholane, 5beta-Androstan-3beta,17beta-diol, (3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol, 5.beta.-Androstan-3.beta.,17.beta.-diol, 3-beta,17-beta-DIHYDROXYETIOCHOLANE, Androstane-3,17-diol #, 5b-Androstane-3b,17b-diol, 5?-Androstan-3?,17?-diol, UNII-N5O0J576TA, SCHEMBL4310508, CHEMBL1908037, 5-Androstane-3beta,17beta-diol, CBMYJHIOYJEBSB-VXZRPZIYSA-N, LMST02020078, AKOS027380446, HY-113368, (3beta,5beta,17beta)-Androstane-3,7-diol, 5beta-Androstane-3beta,17beta-diol  degrees, CS-0062305, 3.BETA.,17.BETA.-DIHYDROXYETIOCHOLANE, Androstane-3,7-diol, (3beta,5beta,17beta)-, 5.ALPHA.-ANDROSTENE-3.BETA.,17.BETA.-DIOL, Q27116936, (3.BETA.,5.BETA.,17.BETA.)-ANDROSTANE-3,17-DIOL, ANDROSTANE-3,17-DIOL, (3.BETA.,5.BETA.,17.BETA.)-
Theoretical properties:
molecular_formula: C19H32O2
molecular_weight: 292.5 g/mol
exact_mass: 292.240230259 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:
pubchem: 5beta-androstane-3beta,17beta-diol is an androstane-3,17-diol, a 17beta-hydroxy steroid and a 3beta-hydroxy steroid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3β-Etiocholanediol, or epietiocholanediol, also known as 3β,5β-androstanediol or as etiocholane-3β,17β-diol, is a naturally occurring etiocholane (5β-androstane) steroid and an endogenous metabolite of testosterone. It is formed from 5β-dihydrotestosterone (after 5β-reduction of testosterone) and is transformed into epietiocholanolone.
Compound: 7alpha-Hydroxy-EPIA
SMILES: O=C1[C@@]2([C@H]([C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C
InChIKey: VFPMCLQMAUVEHD-KMQZSKAMSA-N
Synonyms: 7alpha-Hydroxy-EPIA, VB5FN8PDH4, 7alpha-hydroxyepiandrosterone, (3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one, UNII-VB5FN8PDH4, 7alpha-hydroxyisoandrosterone, 7alpha-Hydroxy-epi-androsterone, 25848-68-4, 3beta,7alpha-dihydroxy-5alpha-androstan-17-one, Androstan-17-one, 3,7-dihydroxy-, (3beta,5alpha,7alpha)-, 7.ALPHA.-HYDROXY-EPIA, SCHEMBL3047532, CHEMBL3391767, CHEBI:85816, DTXSID601336991, 7.ALPHA.-HYDROXYEPIANDROSTERONE, 7.ALPHA.-HYDROXYISOANDROSTERONE, 7.ALPHA.-HYDROXY-EPI-ANDROSTERONE, Q27158743, 3.BETA.,7.ALPHA.-DIHYDROXY-5.ALPHA.-ANDROSTAN-17-ONE, (3.BETA.,5.ALPHA.,7.ALPHA.)-3,7-DIHYDROXYANDROSTAN-17-ONE, ANDROSTAN-17-ONE, 3,7-DIHYDROXY-, (3.BETA.,5.ALPHA.,7.ALPHA.)-, (3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Theoretical properties:
molecular_formula: C19H30O3
molecular_weight: 306.4 g/mol
exact_mass: 306.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.
chebi: A 17-oxo steroid that is 5α-androstan-17-one substituted by a β-hydroxy group at positions 3 and an α-hydroxy group at position 7.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7α-Hydroxyepiandrosterone (7α-OH-EPIA), also known as 3β,7α-dihydroxy-5α-androstan-17-one, is an endogenous, naturally occurring metabolite of epiandrosterone and dehydroepiandrosterone (DHEA) that is formed by the enzyme CYP7B1 in tissues such as the liver and brain.
Compound: Androsterone glucuronide
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O)CC4)CC3)C)CC2)CC1)C
InChIKey: VFUIRAVTUVCQTF-BSOWLZGZSA-N
Synonyms: Androsterone glucuronide, 1852-43-3, Androsterone 3-glucuronide, Androsterone glucosiduronate, androsterone 3-glucosiduronic acid, IMD4XD0W3U, NSC-113101, CHEBI:28832, DTXSID80862764, 3alpha-hydroxy-5alpha-androstan-17-one 3-D-glucuronide, 3alpha-hydroxy-5alpha-androstan-17-one glucuronide, (3alpha,5alpha)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, (3alpha,5alpha)-17-oxoandrostan-3-yl, Androsterone-G, ADT-G, RefChem:915838, DTXCID701506363, Androsterone b-D-glucuronide, ANDROSTERONE GLUCURONIDE CRYSTALLINE, Androsterone monoglucosiduronate, androsterone glucuronoside, Androsterone beta-D-Glucuronide (1mg/ml in Acetonitrile), NSC 113101, UNII-IMD4XD0W3U, Androsterone-3-glucuronide, Androsterone beta-D-Glucuronide, orb3135416, SCHEMBL20985203, MSK8526, 17-Oxo-5alpha-androstan-3alpha-yl beta-D-glucopyranosiduronic acid, LMST05010013, AKOS037645601, AS-6167, 5a-Androstan-3a-ol-17-one glucuronide, 3a-Hydroxy-5a-androstan-17-one glucuronide, Q27103919, b-D-17-oxo-5a-androstan-3a-yl  Glucopyranosiduronic acid, (3.ALPHA.,5.ALPHA.)-17-OXOANDROSTAN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.ALPHA.,5.ALPHA.)-17-OXOANDROSTAN-3-YL
Theoretical properties:
molecular_formula: C25H38O8
molecular_weight: 466.6 g/mol
exact_mass: 466.25666817 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androsterone 3-glucosiduronic acid is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a mouse metabolite and a human metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It is functionally related to an androsterone and a beta-D-glucuronic acid.
chebi: A steroid glucosiduronic acid having androsterone as the steroid component.
wikipedia: Androsterone glucuronide (ADT-G) is a major circulating and urinary metabolite of testosterone and dihydrotestosterone (DHT). It accounts for 93% of total androgen glucuronides in women. ADT-G is formed from androsterone by UDP-glucuronosyltransferases, with the major enzymes being UGT2B15 and UGT2B17. It is a marker of acne in women while androstanediol glucuronide is a marker of hirsutism (excess hair growth) in women.
Compound: Etiocholanolone glucuronide
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O)CC4)CC3)C)CC2)CC1)C
InChIKey: VFUIRAVTUVCQTF-SDHZCXLISA-N
Synonyms: Etiocholanolone glucuronide, 3602-09-3, Etiocholan-3alpha-ol-17-one 3-glucuronide, 9LK4DML9R2, NSC-113100, (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, DTXSID201335941, 3alpha-hydroxy-5beta-androstan-17-one 3-D-glucuronide, (2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, RefChem:139245, DTXCID901765927, Androstan-3-ol-17-one 3-Glucuronide, 3alpha-Hydroxy-5beta-androstan-17-one 3-glucuronide, UNII-9LK4DML9R2, 5b-Androsterone b-D-Glucuronide, etiocholan-3alpha-ol-17-one 3-glucuronoside, 3alpha-hydroxyetiocholan-17-one 3-glucuronide, 5beta-Androstan-3alpha-ol-17-one glucuronide, 3alpha-Hydroxy-5beta-androstan-17-one glucuronide, 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid, (3alpha,5beta)-17-Oxoandrostan-3-yl beta-D-glucopyranosiduronic acid, Glucopyranosiduronic acid, 17-oxo-5beta-androstan-3alpha-yl, beta-D-, 5beta-Androstan-3alpha-ol-17-one glucosiduronate, orb3024295, SCHEMBL30637687, CHEBI:37451, LMST05010014, HY-113376, NS00098461, 17-Oxoandrostan-3-yl hexopyranosiduronic acid, 5beta-Androstan-3alpha-ol-17-one 3-glucuronide, 5alpha.-Androstan-3.alpha.-ol-17-one glucoronide, 3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid, ETIOCHOLAN-3.ALPHA.-OL-17-ONE 3-GLUCURONIDE, Q27104404, 5.BETA.-ANDROSTAN-3.ALPHA.-OL-17-ONE GLUCURONIDE, 3.ALPHA.-HYDROXY-5.BETA.-ANDROSTAN-17-ONE GLUCURONIDE, 17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid, (3.ALPHA.,5.BETA.)-17-OXOANDROSTAN-3-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID, GLUCOPYRANOSIDURONIC ACID, 17-OXO-5.BETA.-ANDROSTAN-3.ALPHA.-YL, .BETA.-D-
Theoretical properties:
molecular_formula: C25H38O8
molecular_weight: 466.6 g/mol
exact_mass: 466.25666817 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid is a steroid glucosiduronic acid. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a 3alpha-hydroxy-5beta-androstan-17-one.
wikipedia: Etiocholanolone glucuronide (ETIO-G) is an endogenous, naturally occurring metabolite of testosterone. It is formed in the liver from etiocholanolone by UDP-glucuronyltransferases. ETIO-G has much higher water solubility than etiocholanolone and is eventually excreted in the urine via the kidneys. Along with androsterone glucuronide, it is one of the major inactive metabolites of testosterone.
SMILES: O=C1C=C2C([C@@H]3[C@H]([C@H]4[C@]([C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]5O)O)CC4)(C)CC3)CC2)(C)CC1
InChIKey: NIKZPECGCSUSBV-BTLGRUSFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A steroid glucuronide anion that is the conjugate base of testosterone 17-<em>O</em>-(β-<small>D</small>-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Compound: Bicyclo[1.1.1]pentane
SMILES: C12CC(C1)C2
InChIKey: MKCBRYIXFFGIKN-UHFFFAOYSA-N
Synonyms: Bicyclo[1.1.1]pentane, 311-75-1, Bicyclo(1.1.1)pentane, RefChem:119665, [1]Staffane, SCHEMBL24236, SCHEMBL222684, SCHEMBL261801, SCHEMBL7157026, SCHEMBL9383231, SCHEMBL19253231, DTXSID60185044
Theoretical properties:
molecular_formula: C5H8
molecular_weight: 68.12 g/mol
exact_mass: 68.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: [1.1.1]Propellane is an organic compound, the simplest member of the propellane family. It is a hydrocarbon with formula C5H6 or C2(CH2)3. The molecular structure consists of three rings of three carbon atoms each, sharing one C–C bond.
[1.1.1]Propellane is a highly strained molecule. The bonds of the two central carbon atoms have an inverted tetrahedral geometry, and the length of the central bond is 160 pm. The strength of that bond is disputed; estimates vary from 59–65 kcal/mol to no strength at all. The energy of the biradical state (with no central bond at all) is calculated to be 80 kcal/mol higher. At 114 °C it will spontaneously isomerize to 3-methylidenecyclobutene (5 below) with a half-life of 5 minutes. Its strain energy is estimated to be 102 kcal/mol (427 kJ/mol).  Surprisingly, [1.1.1]propellane is persistent at room temperature and is somewhat less susceptible to thermal decomposition than the less strained (90 kcal/mol) [2.2.2]propellane system, which has an estimated half-life of only about 1 h at 25 °C. This unusual stability is attributed to delocalisation of electron density from the bond between the central carbon atoms onto the bridging carbon atoms.
The type of bonding in this molecule has been explained in terms of charge-shift bonding.