8QD
Summary
| Name: | (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol |
| Formula: | C24 H33 N O |
| Formal charge: | 0 |
| Formula weight: | 351.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol |
| OpenEye OEToolkits | 2.0.6 | (3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccncc1C=4C3(CCC5C2(CCC(O)CC2CCC5C3CC=4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H33NO/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/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19-,21-,22-,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | UNJQRCXVHBZVTM-PFQGPGDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCC(CC1CCC3C2CCC4(C3CC=C4c5cccnc5)C)O |
