Molecule ID: 10814871

IUPAC Name: (2R,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.

SMILES: C[C@@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

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

InChI: InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 5.2