Molecule ID: 73412

IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). It has a role as an antioxidant and a plant metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from a hydride of an ursane.

SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12

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

InChI: InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.4