Molecule ID: 86290028

IUPAC Name: (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S,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 the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O

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

InChI: InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20+,21?,22?,23+,24-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 1.7