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Ketoconazole-[carbonyl-13C]

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General Information
Catalog: BLP-005805
Molecular Formula: C25[13C]H28Cl2N4O4
Molecular Weight: 532.42

Chemical Structure

Description	Ketoconazole-[carbonyl-13C] is the labelled analogue of Ketoconazole, which is an inhibitor of cytochrome P-450 dependent enzymes in the biosynthesis of steroid hormones in vivo.
Synonyms	rel-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone-carbonyl-13C; cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-13C; (+/-)-Ketoconazole-carbonyl-13C; Ketoconazole carbonyl-13C
IUPAC Name	1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl](1-13C)ethanone
Related CAS	65277-42-1 (unlabelled)
Canonical SMILES	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1/i19+1
InChI Key	XMAYWYJOQHXEEK-BKCHHFJASA-N
Purity	98% by CP; 99% atom 13C