Sodium Taurocholate

Catalog	DGS145426
CAS	145-42-6
Structure
Synonyms	N-Choloyltaurine sodium salt
IUPAC Name	Sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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	537.68
Molecular Formula	C26H44NNaO7S
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
InChI	InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
InChI Key	JAJWGJBVLPIOOH-IZYKLYLVSA-M
Melting Point	230 °C
Flash Point	9 °C
Purity	95%+
Density	1.177 g/cm³ at 22.5 °C
Solubility	Soluble in cold water
Appearance	Powder
Storage	-20 °C
Aggregation Number	4
Average Micellar Weight	2100
Complexity	897
Critical Micelle Concentration	3-11 mM
EC Number	205-653-7
Exact Mass	537.27361820
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+]
MDL Number	MFCD00150819
Monoisotopic Mass	537.27361820
pKa	1.9
Rotatable Bond Count	7
Stability	Stable under normal temperatures and pressures.
Storage Conditions	Room temperature
Topological Polar Surface Area	155 Ų