Summary
SMILES: COC(=O)C([C@H]1C(C)(C)C(OC(=O)C)[C@H]2C(=O)[C@]1(C)C1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)CInChI: InChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3/t19-,20?,23?,24+,26+,27?,30-,31-/m1/s1InChIKey: KCXNWOIFSVEZCW-GMZSMPINSA-N
DeepSMILES: COC=O)C[C@H]CC)C)COC=O)C)))[C@H]C=O)[C@]6C)CCC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C)))))))))))OC=O)C
Scaffold Graph/Node/Bond level: O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1
Scaffold Graph/Node level: OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1
Scaffold Graph level: CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C
Functional groups: CC(=O)OC; CC(C)=C(C)C; CC(C)=O; COC(C)=O; coc
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: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:swietenolide diacetate
External chemical identifiers:CID:98042567
Chemical structure download