Molecule ID: 56668247

IUPAC Name: (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

Description: The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid and a tricyclic triterpenoid.

SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C

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

InChI: InChI=1S/C31H46O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h12,14,19,22-24H,3,5,9-11,13,15-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24-,29+,30-,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 7.8