Molecule ID: 121935

IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-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 an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.

SMILES: CC(C)CCC[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

SELFIES: [C][C][Branch1][C][C][C][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]

InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 6.9