BNC
Summary
| Name: | 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL |
| Formula: | C23 H40 O3 |
| Formal charge: | 0 |
| Formula weight: | 364.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylpropyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
| SMILES | CACTVS | 3.341 | CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1 |
| InChIKey | InChI | 1.03 | HOGZQSSVBGJUMW-ZTSBSJDLSA-N |
