Molecule ID: 101937091

IUPAC Name: (1S,2R,5S,8R,10R,11S,14R,15S,18S,20R,22R)-18-hydroxy-2,5,8,11,14,19,19-heptamethyl-21-oxahexacyclo[12.9.0.02,11.05,10.015,20.020,22]tricosane-8-carboxylic acid

Description: The molecule is a hexacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a hexacyclic triterpenoid, a hydroxy monocarboxylic acid and an epoxy monocarboxylic acid.

SMILES: CC1(C)[C@@H](O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@H]3O[C@]321

SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][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@H1][O][C@][Ring1][Ring1][Ring2][Ring1][O][Ring2][Ring1][P]

InChI: InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: 7.0