PLO
Summary
| Name: | (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE |
| Synonyms: | PREGNENOLONE |
| Formula: | C21 H32 O2 |
| Formal charge: | 0 |
| Formula weight: | 316.478 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,8alpha)-3-hydroxypregn-5-en-20-one |
| OpenEye OEToolkits | 1.5.0 | 1-[(3S,8S,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]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.341 | CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | ORNBQBCIOKFOEO-QGVNFLHTSA-N |
