Molecule ID: 101936042

IUPAC Name: (1S,2R,5S,8R,10R,11S,14R,15S,19S,22R,23R)-2,5,8,11,14,22-hexamethyl-21-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.019,23]pentacosane-8-carboxylic acid

Description: The molecule is a hexacyclic triterpenoid with formula C30H46O5, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a gamma-lactone, a monocarboxylic acid and an organic heterohexacyclic compound.

SMILES: C[C@H]1C(=O)O[C@@H]2OCC[C@H]3[C@]4(C)CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]5(C)[C@H]4CC[C@]213

SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@@H1][O][C][C][C@H1][C@][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][=Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring2][C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C30H46O5/c1-18-22(31)35-24-30(18)9-7-19-27(4,20(30)8-16-34-24)13-15-29(6)21-17-26(3,23(32)33)11-10-25(21,2)12-14-28(19,29)5/h18-21,24H,7-17H2,1-6H3,(H,32,33)/t18-,19-,20-,21+,24-,25+,26+,27+,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 7.3