Molecule ID: 86290030

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

Description: The molecule is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.

SMILES: C[C@]12CC[C@H]3[C@@H](C[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C25H38O8/c1-24-7-5-12(27)9-16(24)17(32-23-22(31)21(30)20(29)18(11-26)33-23)10-13-14-3-4-19(28)25(14,2)8-6-15(13)24/h9,13-15,17-23,26,28-31H,3-8,10-11H2,1-2H3/t13-,14-,15-,17+,18+,19-,20+,21-,22+,23-,24+,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 0.4