Glycodeoxycholic-2,2,4,4-d4 acid

Catalog	DGS1069132371
CAS	1069132-37-1
Synonyms	N-(3α,12α-Dihydroxy-24-oxocholan-24-yl-2-,2,4,4-d4)glycine
IUPAC Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1/i10D2,12D2
InChI Key	WVULKSPCQVQLCU-JHVXYEQYSA-N
Purity	97%
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[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[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	360-65-6
XLogP3-AA	4.3