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Chenodeoxycholic acid-[d5]

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General Information
Catalog: BLP-000134
CAS: 52840-12-7
Molecular Formula: C24H35D5O4
Molecular Weight: 397.60

Chemical Structure

Description	Chenodeoxycholic acid-[d5], is the labelled analogue of Chenodeoxycholic acid, Chenodeoxycholic acid has been used as medical therapy to dissolve gallstones.
Synonyms	Chenodeoxycholic-2,2,3,4,4-d5 acid
IUPAC Name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CAS	474-25-9 (unlabelled)
Isomeric SMILES	[2H][C@]1(C(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C1([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)([2H])[2H])O
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
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/i8D2,12D2,16D
InChI Key	RUDATBOHQWOJDD-FVAYXOGXSA-N
Melting Point	110-112°C
Purity	98% atom D
Solubility	Soluble in Chloroform, Methanol
Appearance	White to Pale Yellow Solid
Storage	Store at -20°C