Molecule ID: 68979914

IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a steroid glucosiduronic acid that is (8xi,9xi,14xi)-androst-4-en-3-one carrying a glucosiduronic acid residue at position 17beta. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-oxo steroid and an enone.

SMILES: C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 2.0