Molecule ID: 11628804

IUPAC Name: (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid

Description: The molecule is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.

SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](OC(=O)c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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

InChI: InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 8.9