WOL
Summary
| Name: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione |
| Formula: | C24 H27 N O2 |
| Formal charge: | 0 |
| Formula weight: | 361.477 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione |
| OpenEye OEToolkits | 2.0.7 | (8~{S},9~{R},10~{R},13~{R},14~{S})-10,13-dimethyl-12-pyridin-3-yl-2,6,7,8,9,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,17-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C=C(c3cccnc3)C21C |
| InChI | InChI | 1.06 | InChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-19-7-8-22(27)24(19,2)20(13-21(18)23)15-4-3-11-25-14-15/h3-4,11-14,18-19,21H,5-10H2,1-2H3/t18-,19-,21-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.06 | XWNGZWLWVUCVNS-ZGJXEWGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C(=C[C@H]23)c5cccnc5 |
| SMILES | CACTVS | 3.385 | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4(C)C(=C[CH]23)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@H]3CCC4=O)C)c5cccnc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC(=O)C=C1CCC3C2C=C(C4(C3CCC4=O)C)c5cccnc5 |
