Summary

SMILES: CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@](C1(C)C)(OC3)O)C)C(=O)O)C
InChI: InChI=1S/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26+,31+,32+,33+,34-,35+/m0/s1
InChIKey: HGMVESCHSMFWDD-FFHSXQEQSA-N
DeepSMILES: CC=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6CC[C@]C6C)C))OC6))O)))))))))))))C))))C=O)O)))))))))))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC4CCC3(CO4)C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CO3
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12CC3
Functional groups: CO[C@@](O)(C)C; CC(C)=CC(=O)OC; CC(=O)O; CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
Lantanilic acid, lantanilic acid (22beta-beta,beta-dimethylacryloyloxy-3,25-epoxy-3alpha-hydroxy-olean-12-ene-28-oic acid, lantanilic, lantanilic acid

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External chemical identifiers:
CID:CID_44584761; ChEMBL:CHEMBL508444; ZINC:ZINC000101683586

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Chemical structure download