Molecule ID: 135563666

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

Description: The molecule is a beta-D-glucoside resulting from the formal condensation of the 1R-hydroxy group of beta-D-glucose with the 3R-hydroxy group of chenodeoxycholate. It is a beta-D-glucoside, a 7alpha-hydroxy steroid and a carboxylic acid anion. It derives from a chenodeoxycholate and a beta-D-glucose.

SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C

SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][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@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]

InChI: InChI=1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 4.0