Molecule ID: 5471966

IUPAC Name: (2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic 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, a secondary alcohol and a tricyclic triterpenoid.

SMILES: C=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O

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

InChI: InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 94.8 Ų
- LogP: 6.2