Molecule ID: 70698049

IUPAC Name: (2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid

Description: The molecule is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid, a triol and an oxo monocarboxylic acid.

SMILES: CC(=O)[C@H](C)CC[C@@]1(C(=O)O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1

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

InChI: InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 4.6