Cholic-2,2,4,4-d4 acid

Catalog	DGS116380666
CAS	116380-66-6
Structure
Synonyms	Cholic acid-d4
IUPAC Name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-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	412.60
Molecular Formula	C24H36D4O5
InChI	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2
InChI Key	BHQCQFFYRZLCQQ-YFEOEUIKSA-N
Melting Point	200-201°C (lit.)
Complexity	637
Exact Mass	412.31268136
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isomeric SMILES	[2H]C1(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C)[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	412.31268136
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	98 Ų
Unlabeled CAS	81-25-4
XLogP3-AA	3.6