Molecule ID: 54671989

IUPAC Name: (1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Description: The molecule is a tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.

SMILES: COC(=O)CC[C@]1(C)[C@H]2CC=C3[C@@H]4C[C@](C)(CO)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(O)CO

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

InChI: InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 3.7