AER
Summary
| Name: | Abiraterone |
| Synonyms: | (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Formula: | C24 H31 N O |
| Formal charge: | 0 |
| Formula weight: | 349.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.2 | (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5 |
| SMILES | CACTVS | 3.370 | C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | GZOSMCIZMLWJML-VJLLXTKPSA-N |
