Deoxycholic acid, sodium salt

Catalog	DGS302954
CAS	302-95-4
Structure
Synonyms	3α,12α-Dihydroxy-5β-cholan-24-oic acid, monosodium salt
IUPAC Name	sodium;(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]pentanoate
Molecular Weight	414.6
Molecular Formula	C24H39O4Na
InChI	InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
InChI Key	FHHPUSMSKHSNKW-SMOYURAASA-M
Melting Point	357-365 °C
Purity	≥98%
Solubility	≥5% (in water at 20 °C)
Appearance	White to cream crystalline powder
Aggregation Number	(H2O) ~ 22
Complexity	612
Critical Micelle Concentration	(H2O) ~ 6 mM
EC Number	206-132-7
Exact Mass	414.27460400
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isomeric SMILES	C[C@H](CCC(=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.[Na+]
Monoisotopic Mass	414.27460400
pH	5-9 (1% solution in water)
Rotatable Bond Count	4
Topological Polar Surface Area	80.6 Ų