Molecule ID: 10549853

IUPAC Name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-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 (24S,25)-epoxycholesterol bearing a hydroxy substituent at the 7alpha-position. It is a cholestanoid, a 7alpha-hydroxy steroid, a 3beta-sterol, an oxysterol, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid.

SMILES: C[C@H](CC[C@@H]1OC1(C)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@H1][Branch1][N][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][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/C27H44O3/c1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h15-16,18-24,28-29H,6-14H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 53.0 Ų
- LogP: 5.5