Molecule ID: 11954197

IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-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-3,7-diol

Description: The molecule is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.

SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 5.7