Glycoursodeoxycholic-2,2,4,4-d4 acid

Catalog	DGS2044276175
CAS	2044276-17-5
Synonyms	Glycoursodeoxycholic acid-D4
IUPAC Name	2-[[(4R)-4-[(3R,5S,10S,13R,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Molecular Weight	453.65
Molecular Formula	C26H39D4NO5
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/i8D2,12D2
InChI Key	GHCZAUBVMUEKKP-RFEKOOACSA-N
Complexity	727
Exact Mass	453.33923046
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isomeric SMILES	[2H]C1(C[C@]2([C@H](CC(C3C2CC[C@]4(C3CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	453.33923046
Rotatable Bond Count	6
Stability	Stable if stored under recommended conditions. After three years, the compound should be re-analyzed for chemical purity before use.
Storage Conditions	Room temperature
Topological Polar Surface Area	107 Ų
Unlabeled CAS	64480-66-6
XLogP3-AA	4.3