Molecule ID: 10366522

IUPAC Name: (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid with formula C29H38O4, originally isolated from the root bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.

SMILES: Cc1c(O)c(O)cc2c1C=C[C@]1(C)C2=CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@@]21C

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

InChI: InChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 7.1