Summary
SMILES: C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC(=O)[C@H](C3)O)CInChI: InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-20,22,24,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22-,24-,25-,26+,27+/m0/s1InChIKey: SSJCBJPSMYGDDE-ZADHDCGQSA-N
DeepSMILES: C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC=O)[C@H]C6)O))))))))))C
Scaffold Graph/Node/Bond level: O=C1CCC2CCC3C(CC(=O)C4C5CC6(CCCCO6)OC5CC34)C2C1
Scaffold Graph/Node level: OC1CCC2CCC3C(CC(O)C4C5CC6(CCCCO6)OC5CC34)C2C1
Scaffold Graph level: CC1CCC2CCC3C(CC(C)C4C5CC6(CCCCC6)CC5CC34)C2C1
Functional groups: CC(C)=O; CO; CO[C@@](C)(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids
Synonymous chemical names:nummularogenin
External chemical identifiers:CID:21122661
Chemical structure download