3NR
Summary
| Name: | 6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol |
| Formula: | C25 H30 N2 O |
| Formal charge: | 0 |
| Formula weight: | 374.519 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carbonitrile |
| OpenEye OEToolkits | 1.7.6 | (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C |
| InChI | InChI | 1.03 | InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | XMYHDPOWFDNIDA-SQRYLOHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O |
