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Methyl-Desoxycholate-[d5]

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General Information
Catalog: BLP-004717
CAS: 52840-15-0
Molecular Formula: C25H37D5O4
Molecular Weight: 411.63

Chemical Structure

Synonyms	Methyl Desoxycholate D5; (3α,5β,12α)-3,12-Dihydroxy-cholan-2,2,3,4,4-d5-24-oic Acid Methyl Ester; Deoxycholic-d5 Acid Methyl Ester; Methyl 7-Deoxycholate-d5
IUPAC Name	methyl (4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CAS	3245-38-3 (unlabelled)
Isomeric SMILES	[2H][C@]1(C(C[C@]2([C@@H](C1([2H])[2H])CCC3C2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C)O)C)([2H])[2H])O
Canonical SMILES	CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI	InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18?,19-,20+,21?,22+,24+,25-/m1/s1/i11D2,13D2,17D
InChI Key	ZHUOOEGSSFNTNP-HDOOTMMTSA-N
Melting Point	63-66°C
Purity	96%; ≥98% atom D
Solubility	Soluble in Chloroform, Methanol
Appearance	Off-white Solid
Storage	Store at -20°C