Summary

SMILES: COC(=O)C[C@@H]1[C@]2(C)[C@H](C[C@@H](C1(C)C)OC(=O)C)O[C@]13C(=C)[C@@H]2C[C@@H]([C@@]3(C)[C@H](OC(=O)[C@H]1O)c1ccoc1)OC(=O)C
InChI: InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3/t19-,20-,21-,22-,23-,25+,26+,29+,30-,31+/m0/s1
InChIKey: FPZCLGWPFTXULY-IXRXKZEESA-N
DeepSMILES: COC=O)C[C@@H][C@]C)[C@H]C[C@@H]C6C)C))OC=O)C)))))O[C@@]C=C)[C@@H]6C[C@@H][C@@]6C)[C@H]OC=O)[C@H]%10O))))cccoc5)))))))OC=O)C
Scaffold Graph/Node/Bond level: C=C1C2CCC3C(c4ccoc4)OC(=O)CC13OC1CCCCC12
Scaffold Graph/Node level: CC1C2CCC3C(C4CCOC4)OC(O)CC13OC1CCCCC12
Scaffold Graph level: CC1CC(C2CCCC2)C2CCC3C4CCCCC4CC2(C1)C3C
Functional groups: C=C(C)C; CC(=O)OC; CO; COC; COC(C)=O; coc

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Tetracarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids

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Synonymous chemical names:
sandoricin

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External chemical identifiers:
CID:164344; ChEBI:169093

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Chemical structure download