Taurochenodeoxycholate-7-sulfate

From DrugPedia: A Wikipedia for Drug discovery

[edit] Description

Show 3-D Structure

affects bile flow and biliary lipids; RN refers to di-Na salt; structure given in first source

[edit] General Properties

*Molecular Weight

623.73

*Molecular Formula

C₂₆H₄₅NO₉S₂

*IUPAC NAME

disodium2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

*Canonical Smiles

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)OS(=O)(=O)[O-])C.[Na+].[Na+]

*Isomeric Smiles

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)[O-])C.[Na+].[Na+]

[edit] PhysioChemical Properties

*Melting Point

*LogP

*Water Solubility

[edit] External Links

• [1]Pubchem
• [2]Human Metabolome DataBase