UDCA

Catalog	DGS2898955
CAS	2898-95-5
Structure
Synonyms	Ursodeoxycholic acid, sodium salt
IUPAC Name	sodium;(4R)-4-[(3R,5S,7S,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]pentanoate
Molecular Weight	414.55
Molecular Formula	C24H39NaO4
InChI	InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1
InChI Key	WDFRNBJHDMUMBL-FUXQPCDDSA-M
Boiling Point	547.1 °C at 760 mmHg
Purity	≥98%
Solubility	Soluble in water (200 mg/mL), ethanol (15 mg/mL), DMSO (10 mg/mL), and DMF (5 mg/mL)
Appearance	Solid
Complexity	612
EC Number	684-592-1
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(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
MDL Number	MFCD00065453
Monoisotopic Mass	414.27460400
pKa	4.76 (Predicted)
Rotatable Bond Count	4
Storage Conditions	Room temperature
Topological Polar Surface Area	80.6 Ų