Summary

Molecular formula: C32H42O9
SMILES: CC(=O)O[C@@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)/C(=C/C(=O)CC(C(=O)O)C)/C)C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O
InChI: InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19,21-22,27,36H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11+/t16?,19-,21+,22+,27-,30+,31+,32+/m1/s1
InChIKey: NPQPGDYTXMOILM-BOAPTOANSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC(=O)C2C2=C1C1CCCCC1CC2=O

Scaffold Graph/Node level:
OC1CCC2CC(O)C3C4CCCCC4CC(O)C3C12

Scaffold Graph level:
CC1CCC2CC(C)C3C4CCCCC4CC(C)C3C12

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Triterpenoids

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Synonymous chemical names:
12b-acetoxy-3b-hydroxy-7,11,15,23-tetraoxo-lanost-8,20e-diene-26-oic acid, 12β-Acetoxy-3β-hydroxy- 7,11,15,23-tetraoxolanost- 8,20 E-diene-26-oic acid

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External chemical identifiers:
CID_25000690; NPATLAS_NPA007846; CHEMSPIDER_78441011

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Chemical structure download