U7P
Summary
Name: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one |
Synonyms: | 3-keto-delta4-abiraterone analog |
Formula: | C24 H29 N O |
Formal charge: | 0 |
Formula weight: | 347.493 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one |
OpenEye OEToolkits | 2.0.7 | (8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=CC(=O)CC4)CC5)C |
InChI | InChI | 1.03 | InChI=1S/C24H29NO/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/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1 |
InChIKey | InChI | 1.03 | GYJZZAJJENTSTP-NHFPKVKZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5 |
SMILES | CACTVS | 3.385 | C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4c5cccnc5)C |