Ursodeoxycholic acid

Catalog	DGS128132
CAS	128-13-2
Structure
Description	Ursodeoxycholic acid (INN, BAN and AAN), also known as ursodiol (USAN) and the abbreviation UDCA, from the root-word for bear urso, as bear bile contains the substance, is one of the secondary bile acids, which are metabolic byproducts of intestinal bacteria.
Synonyms	Tauroursodiol
IUPAC Name	(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]pentanoic acid
Molecular Weight	392.57
Molecular Formula	C24H40O4
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/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)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChI Key	RUDATBOHQWOJDD-UZVSRGJWSA-N
Boiling Point	437.26 °C
Melting Point	203-204 °C(lit.)
Flash Point	9 °C
Purity	98%
Density	0.9985 g/cm³
Solubility	Practically insoluble in water
Appearance	Solid
Storage	2-8 °C
Complexity	605
EC Number	204-879-3
Exact Mass	392.29265975
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
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
MDL Number	MFCD00003680
Monoisotopic Mass	392.29265975
Rotatable Bond Count	4
Stability	Stable under normal temperatures and pressures.
Storage Conditions	Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
Topological Polar Surface Area	77.8 Ų
XLogP3-AA	4.9