Molecule ID: 91825745

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

Description: The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at 4beta and 26 positions and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.

SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[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][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]

InChI: InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,17-22,24-25,28-30H,5-8,10-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 6.0