Molecule ID: 53262846

IUPAC Name: 3-[(1S,2S,6S)-2-[2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid

Description: The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a tertiary alcohol, a hydroxy monocarboxylic acid, a methyl ester and a dicarboxylic acid monoester.

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

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

InChI: InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 6.1