Molecule ID: 14489125

IUPAC Name: (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

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

InChI: InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 6.2