Molecule ID: 53355791

IUPAC Name: 3-[(1S,2S,6S)-2-[2-[(1S,2S,3S)-2-(3-ethoxy-3-oxopropyl)-2-methyl-6-methylidene-3-prop-1-en-2-ylcyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid

Description: The molecule is a triterpenoid that is the 3-ethyl ester of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a triterpenoid, an ethyl ester and a dicarboxylic acid monoester. It derives from a lansic acid.

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

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

InChI: InChI=1S/C32H50O4/c1-10-36-30(35)18-20-32(9)26(22(4)5)14-12-24(7)28(32)16-15-27-23(6)11-13-25(21(2)3)31(27,8)19-17-29(33)34/h11,25-28H,2,4,7,10,12-20H2,1,3,5-6,8-9H3,(H,33,34)/t25-,26-,27-,28-,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 8.0