K2B
Summary
Name: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE |
Formula: | C27 H44 O |
Formal charge: | 0 |
Formula weight: | 384.638 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (8alpha,9beta)-cholest-4-en-3-one |
OpenEye OEToolkits | 1.6.1 | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4 |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
SMILES | CACTVS | 3.352 | CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
SMILES | OpenEye OEToolkits | 1.6.1 | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
InChI | InChI | 1.03 | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
InChIKey | InChI | 1.03 | NYOXRYYXRWJDKP-GYKMGIIDSA-N |