Molecule ID: 23259303

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

Description: The molecule is a pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2alpha,3beta stereoisomer). It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a pentol. It derives from a hydride of an ursane.

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

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

InChI: InChI=1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20-,21-,22-,23+,25-,26-,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 3.1