HCR
Summary
| Name: | 7-HYDROXYCHOLESTEROL |
| Synonyms: | (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL |
| Formula: | C27 H46 O2 |
| Formal charge: | 0 |
| Formula weight: | 402.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol |
| OpenEye OEToolkits | 1.7.6 | (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C |
| InChI | InChI | 1.03 | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | OYXZMSRRJOYLLO-KGZHIOMZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C |
