Glycolithocholic-2,2,4,4-d4 acid

Catalog	DGS2044276164
CAS	2044276-16-4
Synonyms	N-[(3alpha,5beta)-3-Hydroxy-24-oxocholan-24-Yl-2,2,4,4-D4]-glycine
IUPAC Name	2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3-hydroxy-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	437.65
Molecular Formula	C26H39D4NO4
InChI	InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1/i10D2,14D2
InChI Key	XBSQTYHEGZTYJE-CPHZDNHJSA-N
Complexity	695
Exact Mass	437.34431584
Formal Charge	0
Heavy Atom Count	31
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]3CC[C@@H]2C([C@@H]1O)([2H])[2H])CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)C)[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	437.34431584
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	86.6 Ų
Unlabeled CAS	474-74-8
XLogP3-AA	5.6