Molecule ID: 52952430

IUPAC Name: (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 2, 3, 19 and 23 respectively. It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. 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[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O

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][Branch1][=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][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C@@H1][Ring2][Ring2][C][O]

InChI: InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.5