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(-) -Ketoconazole

CAT: 0013-GTR19204494Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204494Size:2 mg
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Description
(-) -Ketoconazole
CAS Number
142128-57-2
Product Name Alternative
() Ketoconazole, (-) -R 41400, (-) -R41400, (-) -Ketoconazol, () Ketoconazole, Ketoconazol, Ketoconazole, R41400, R-41400, R 41400
Field of Research
Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery
Solubility
DMSO:30 mg/mL (56.45 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.76 mM)
Smiles
C ([C@@]1 (O[C@H] (COC2=CC=C (C=C2) N3CCN (C (C) =O) CC3) CO1) C4=C (Cl) C=C (Cl) C=C4) N5C=CN=C5
Molecular Formula
C26H28Cl2N4O4
Molecular Weight
531.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ketoconazole

(2S,4R)-ketoconazole is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is an enantiomer of a (2R,4S)-ketoconazole.

CAS Number142128-57-2
PubChem CID47576
IUPAC Name1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.4
XLogP4.3
Topological Polar Surface Area69.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity735
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](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-/m1/s1
InChIKey
XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Chemical Structure
2D Structure
2D structure of Ketoconazole
CAS: 142128-57-2
CID: 47576
Formula: C26H28Cl2N4O4
MW: 531.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass530.1487608
Monoisotopic Mass530.1487608
Topological Polar Surface Area69.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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