Molecule ID: 102574038

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

Description: The molecule is a cholestanoid that is cholestanol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It is a cholestanoid, a 3beta-hydroxy steroid and a 26-hydroxy steroid. It derives from a (5alpha)-cholestan-3beta-ol.

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

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

InChI: InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 8.0