3NQ
Summary
| Name: | 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol |
| Formula: | C24 H32 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 380.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,5alpha,6E,8alpha)-6-(hydroxyimino)-17-(pyridin-3-yl)androst-16-en-3-ol |
| OpenEye OEToolkits | 1.7.6 | (3S,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O\N=C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CCC(O)CC34 |
| InChI | InChI | 1.03 | InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | ZKFOPNLIHMQTMV-ZVWUODORSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H](O)C[C@@H]1/C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)=N/O |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH](O)C[CH]1C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12CC[C@@H](C[C@@H]1/C(=N/O)/C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CCC(CC1C(=NO)CC3C2CCC4(C3CC=C4c5cccnc5)C)O |
