0GV
Summary
| Name: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one |
| Synonyms: | 7-ketocholesterol |
| Formula: | C27 H44 O2 |
| Formal charge: | 0 |
| Formula weight: | 400.637 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one |
| OpenEye OEToolkits | 1.7.6 | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxidanyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C |
| InChI | InChI | 1.03 | InChI=1S/C27H44O2/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/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | YIKKMWSQVKJCOP-ABXCMAEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O |
| SMILES | CACTVS | 3.370 | CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]12C)[C]4(C)CC[CH](O)CC4=CC3=O |
| 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]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C |
