Glycochenodeoxycholic acid, sodium salt

Catalog	DGS16564435
CAS	16564-43-5
Structure
Synonyms	GCDC
IUPAC Name	sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]acetate
Molecular Weight	471.61
Molecular Formula	C26H42NNaO5
InChI	InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
InChI Key	AAYACJGHNRIFCT-YRJJIGPTSA-M
Melting Point	160-170 °C
Solubility	Soluble in water (50 mg/mL), clear, faintly yellow
Appearance	White to off-white powder
Complexity	734
Exact Mass	471.29606772
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
Monoisotopic Mass	471.29606772
Rotatable Bond Count	6
Storage Conditions	4 °C
Topological Polar Surface Area	110 Ų