Molecule ID: 53493583

IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10R,12aS,13R,14aS)-10,13-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is olean-18-ene substituted by alpha-hydroxy groups at positions 3 and 11 respectively and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.

SMILES: CC1(C)C=C2[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1

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

InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)16-20(31)23-27(5)10-9-22(32)26(3,4)21(27)8-11-29(23,28)7/h17-18,20-23,31-32H,8-16H2,1-7H3,(H,33,34)/t18-,20-,21+,22-,23-,27+,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 6.4