Molecule ID: 53325783

IUPAC Name: 2-[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-4-yl]acetic acid

Description: The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a friedelin.

SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5CC(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

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

InChI: InChI=1S/C31H52O3/c1-26(2)12-13-27(3)14-16-30(6)23-10-11-28(4)20(18-25(33)34)21(32)8-9-22(28)29(23,5)15-17-31(30,7)24(27)19-26/h20-24,32H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 9.0