Taurochenodeoxycholate-7-sulfate

disodium;2-[[(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

Also Known As: Tcdc-7-S|Taurochenodeoxycholate-7-sulfate|Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl)amino)-, disodium salt|disodium;2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-sulonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulonate|disodium2-[[ -4-[ -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

Molecular Formula	C26H43NNa2O9S2
Molecular Weight	623.21747 g/mol
LogP	-3.4528
Topological Polar Surface Area	172.96 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	9
Exact Mass	623.21747
Monoisotopic Mass	623.21747
Heavy Atoms	40
Complexity	1107.4539

Chemical Identifiers

CAS Number	66874-12-2
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+]