Molecule ID: 23579931

IUPAC Name: (3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

Description: The molecule is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.

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

SELFIES: [C][C@][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C@@H1][Ring2][Ring1][C][C][C][C@@H1][C@@H1][Ring2][Ring1][=Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]

InChI: InChI=1S/C25H40O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h13-18,20-23,26,28-30H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,20+,21-,22+,23+,24-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.1