Molecule ID: 128674

IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-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 an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.

SMILES: CC(C)CC[C@@H](O)[C@@H](C)[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][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][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/c1-16(2)6-9-23(29)17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,24+,25-,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 5.9