Chenodeoxycholic-2,2,4,4-d4 acid

Catalog	DGS99102699
CAS	99102-69-9
Structure
Synonyms	Chenocol-d4; Chenodeoxycholic Acid-d4; Fluibil-d4
IUPAC Name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,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]pentanoic acid
Molecular Weight	396.60
Molecular Formula	C24H36D4O4
InChI	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2
InChI Key	RUDATBOHQWOJDD-PSTGXAJBSA-N
Melting Point	165-167 °C (lit.)
Appearance	White solid
Complexity	605
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]3CC[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)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	474-25-9
XLogP3-AA	4.9