Androstenediol 3-acetate
PubChem CID: 102150
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| Compound Synonyms | Androstenediol 3-acetate, 1639-43-6, D4E4G12S6G, Androst-5-ene-3beta,17beta-diol 3-acetate, [(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, NSC-83276, Androst-5-ene-3,17-diol, 3-acetate, (3beta,17beta)-, Androstenediol 3-Acetate (1mg/ml in Acetonitrile), (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, EINECS 216-681-4, UNII-D4E4G12S6G, Androst-5-ene-3,17-diol, 3-acetate, (3.beta.,17.beta.)-, 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, (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.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, 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 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(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 |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQHMNEGOKQMOFM-BPSSIEEOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.734 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.654 |
| Compound Name | Androstenediol 3-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.365000800000001 |
| Inchi | InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Arabica (Plant) Rel Props:Source_db:cmaup_ingredients