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Deoxycholic acid-[2,2,4,4-d4]

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General Information
Catalog: BLP-011094
CAS: 112076-61-6
Molecular Formula: C24H36D4O4
Molecular Weight: 396.60

Chemical Structure

Synonyms	7-Deoxycholic acid,-2,2,4,4-d4; 3a,12a-Dihydroxy-5β-cholanic acid-2,2,4,4-d4; Desoxycholic acid-2,2,4,4-d4
IUPAC Name	(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,12-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
Related CAS	30635-00-8 (unlabelled)
Isomeric SMILES	[2H]C1(C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)C([C@@H]1O)([2H])[2H])C)[2H]
Canonical SMILES	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1/i10D2,12D2
InChI Key	KXGVEGMKQFWNSR-FCSCGBJGSA-N
Melting Point	171-174°C
Purity	98% by CP; 98% atom D
Shelf Life	1 Year
Storage	-20°C