Sodium glycocholate hydrate

Catalog	DGS338950815
CAS	338950-81-5
Structure
Synonyms	3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide sodium salt
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;hydrate
Molecular Weight	487.60 (anhydrous basis)
Molecular Formula	C26H42NO6Na·xH₂O
Canonical SMILES	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
InChI	InChI=1S/C26H43NO6.Na.H₂O/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);;1H2/q;+1;/p-1
InChI Key	YWROUPFMHKARON-UHFFFAOYSA-M
Melting Point	210-215 °C (subl.) (lit.)
Purity	≥95%
Aggregation Number	1.9
Complexity	766
Critical Micelle Concentration	13 mM (20-25°C) (lit.)
EC Number	212-730-9
Exact Mass	505.30154702
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	5
Isomeric SMILES	CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
MDL Number	MFCD09037360
Monoisotopic Mass	505.30154702
Rotatable Bond Count	6
Topological Polar Surface Area	131 Ų