Sodium taurodeoxycholate Hydrate

Catalog	DGS207737971
CAS	207737-97-1
Structure
Synonyms	Taurodeoxycholic acid sodium salt hydrat
IUPAC Name	Sodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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	539.70
Molecular Formula	C26H44NO6S.Na.H₂O
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[Na+]
InChI	InChI=1S/C26H45NO6S.Na.H₂O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
InChI Key	OLPIZAYYAVQETM-GGPRKOIFSA-M
Melting Point	168 °C(lit.)
Purity	98%
Solubility	Soluble in water
Appearance	Solid
Storage	Keep in dark place, inert atmosphere, room temperature
Complexity	864
EC Number	805-952-8
Exact Mass	539.28926826
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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+]
MDL Number	MFCD00149238
Monoisotopic Mass	539.28926826
Rotatable Bond Count	7
Storage Conditions	Room temperature
Topological Polar Surface Area	136 Ų