Temporary LOTUS id | LTS0029429 |
Name | Campesterol |
Canonical SMILES | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
2D SMILES | CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
IUPAC name | (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R,5R)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol |
InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
InChIKey | SGNBVLSWZMBQTH-PODYLUTMSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1=C2CCCCC2C3CCC4CCCC4C3C1 |