Glycoursodeoxycholic acid

Catalog	DGS64480666
CAS	64480-66-6
Structure
Synonyms	GUDCA; N-(3α,7β-Dihydroxy-5β-cholan-24-oyl)glycine
IUPAC Name	2-[[(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]pentanoyl]amino]acetic acid
Molecular Weight	449.62
Molecular Formula	C26H43NO5
InChI	InChI=1S/C26H43NO5/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)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key	GHCZAUBVMUEKKP-XROMFQGDSA-N
Melting Point	232-235 °C
Purity	≥96%
Appearance	Off-white solid
Complexity	727
Exact Mass	449.31412347
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
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
MDL Number	MFCD00137427
Monoisotopic Mass	449.31412347
Rotatable Bond Count	6
Topological Polar Surface Area	107 Ų
XLogP3-AA	4.3