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Chemical structure of Ketoconazole-d8

GC76014

Ketoconazole-d8

Also known as 1-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

Ketoconazole-d8 is the deuterium labeled Ketoconazole

ChemicalCAS1217706-96-1MW539.48FormulaC26H20D8Cl2N4O4
CAS number
1217706-96-1
Molecular weight
539.48
Formula
C26H20D8Cl2N4O4
InChIKey
XMAYWYJOQHXEEK-BNXSEFRASA-N
Catalogue number
GC76014
Brand
GLPBIO
Computed properties PubChem CID 45039621 · XLogP 4.3 · TPSA 69.1 Ų · H-bond donors 0
XLogP
4.3
TPSA
69.1 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
36

SMILES [2H]C1(C(N(C(C(N1C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl)([2H])[2H])([2H])[2H])C(=O)C)([2H])[2H])[2H]

Computed descriptors from PubChem (CID 45039621), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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