Molecule ID: 52953106

IUPAC Name: (1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Description: The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylenecycloartanol in which the alpha-methyl substituent at position 4 has been substituted by a hydroxy group. It is a pentacyclic triterpenoid, a member of phytosterols, a lanostane sterol and a 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid. It derives from a 24-methylenecycloartanol.

SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

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

InChI: InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 9.6