Deoxycholic-2,2,4,4-d4 acid

Catalog	DGS112076616
CAS	112076-61-6
Structure
Synonyms	Deoxycholic-d4
IUPAC Name	(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]pentanoic acid
Molecular Weight	396.60
Molecular Formula	C24H36D4O4
InChI	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2
InChI Key	KXGVEGMKQFWNSR-FCSCGBJGSA-N
Melting Point	171-174 °C
Complexity	605
EC Number	693-876-4
Exact Mass	396.31776674
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
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)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	396.31776674
Rotatable Bond Count	4
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	77.8 Ų
Unlabeled CAS	83-44-3
XLogP3-AA	4.9