Taurocholic acid sodium salt hydrate

Catalog	DGS345909264
CAS	345909-26-4
Structure
Synonyms	Sodium taurocholate hydrate; 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
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;hydrate
Molecular Weight	537.68 (anhydrous basis)
Molecular Formula	C26H44NNaO7S·xH₂O
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
InChI	InChI=1S/C26H45NO7S.Na.H₂O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
InChI Key	RDAJAQDLEFHVNR-NEMAEHQESA-M
Melting Point	230 °C
Purity	≥95%
Solubility	Soluble in water (50 mg/mL), clear
Appearance	Powder
Aggregation Number	4
Complexity	897
Critical Micelle Concentration	3-11 mM (20-25°C)
EC Number	205-653-7
Exact Mass	555.28418288
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	5
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.O.[Na+]
MDL Number	MFCD00150819
Monoisotopic Mass	555.28418288
Rotatable Bond Count	7
Shipping	Ambient temperature
Storage Conditions	Room temperature
Topological Polar Surface Area	156 Ų