XCA
Summary
| Name: | (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid |
| Synonyms: | (25S)-cholestenoic acid |
| Formula: | C27 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.621 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid |
| OpenEye OEToolkits | 1.7.6 | (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C |
| InChI | InChI | 1.03 | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | NIQOQQMAUFLELB-KMPPVSSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.370 | C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C |
