Glycocholic-2,2,4,4-d4 acid

Catalog	DGS1201918151
CAS	1201918-15-1
Synonyms	N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]-glycine
IUPAC Name	2-[4-[(10S,13R)-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]pentanoylamino]acetic acid
Molecular Weight	469.65
Molecular Formula	C26H39D4NO6
InChI	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15?,16?,17?,18?,19?,20?,21?,24?,25-,26+/m0/s1/i8D2,10D2
InChI Key	RFDAIACWWDREDC-WYRWIKLOSA-N
Complexity	759
Exact Mass	469.33414508
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	5
Isomeric SMILES	[2H]C1(C[C@@]2(C3CC([C@]4(C(C3C(CC2C(C1O)([2H])[2H])O)CCC4C(C)CCC(=O)NCC(=O)O)C)O)C)[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	469.33414508
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	127 Ų
Unlabeled CAS	475-31-0
XLogP3-AA	2.9