Metabolite M13 (Ketoconazole)

Name
M13 (Ketoconazole)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 547.43
Monoisotopic: 546.1436754
Chemical Formula
C26H28Cl2N4O5
InChI Key
TVMVVRYAPWZNJP-UHFFFAOYSA-N
InChI
InChI=1S/C26H28Cl2N4O5/c1-19(33)31-10-12-32(34,13-11-31)21-3-5-22(6-4-21)35-15-23-16-36-26(37-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
IUPAC Name
4-acetyl-1-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-ium-1-olate
SMILES
CC(=O)N1CC[N+]([O-])(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.60799
predicted
DeepCCS 1.0 (2019)
[M+H]+208.00357
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.91612
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP0.64Chemaxon
pKa (Strongest Basic)6.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area88.88 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity149.01 m3·mol-1Chemaxon
Polarizability54.97 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon