Molecule ID: 71296135

IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Description: The molecule is a member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of phytosterols, a 3beta-sterol, a tertiary alcohol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a stigmastane.

SMILES: CC[C@H](/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C

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

InChI: InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 7.1