Molecule ID: 86290029

IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a steroid saponin that is 5alpha-androstane-3alpha,17beta-diol attached to a alpha-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, an androstanoid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 5alpha-androstane-3alpha,17beta-diol.

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@@H](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@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]

InChI: InChI=1S/C25H42O7/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/h13-23,26-30H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20+,21-,22+,23-,24-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 2.6