Taurolithocholic acid sodium salt

Catalog	DGS6042326
CAS	6042-32-6
Structure
Synonyms	2-[[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino]ethanesulfonic acid sodium salt; N-(3α-Hydroxy-5β-cholan-24-oyl)taurine monosodium salt
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-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 Weight	505.69
Molecular Formula	C26H44NNaO5S
InChI	InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1
InChI Key	YAERYJYXPRIDTO-HRHHVWJRSA-M
Melting Point	199-201 °C
Solubility	Soluble in methanol
Appearance	Solid
Complexity	832
Exact Mass	505.28378896
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+]
Monoisotopic Mass	505.28378896
Rotatable Bond Count	7
Storage Conditions	4 °C
Topological Polar Surface Area	115 Ų