Glycocholic acid, sodium salt

Catalog	DGS863570
CAS	863-57-0
Structure
Synonyms	Sodium glycocholate
IUPAC Name	sodium;2-[4-(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)pentanoylamino]acetate
Molecular Weight	487.60
Molecular Formula	C26H42NO6Na
InChI	InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1
InChI Key	OABYVIYXWMZFFJ-UHFFFAOYSA-M
Melting Point	210-215 °C (subl.) (lit.)
Solubility	Soluble in water (200 mg/mL at 20 °C), and ethanol
Appearance	Solid
Complexity	766
EC Number	212-730-9
Exact Mass	487.29098234
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+]
MDL Number	MFCD00036741
Monoisotopic Mass	487.29098234
pKa	3.8
Rotatable Bond Count	6
Storage Conditions	-20 ºC
Topological Polar Surface Area	130 Ų