Molecule ID: 21575471

IUPAC Name: (6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one

Description: The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.

SMILES: CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](CO)CC[C@]3(C)CC[C@]12C

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

InChI: InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23+,25+,26-,27+,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.6