C3S
Summary
| Name: | CHOLEST-5-EN-3-YL HYDROGEN SULFATE |
| Synonyms: | CHOLESTEROL-SULFATE |
| Formula: | C27 H46 O4 S |
| Formal charge: | 0 |
| Formula weight: | 466.717 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate |
| OpenEye OEToolkits | 1.5.0 | [(3S,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]phenanthren-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | BHYOQNUELFTYRT-DPAQBDIFSA-N |
