Metabolite Ketoconazole dihydroxyl intermediate

Name

Ketoconazole dihydroxyl intermediate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 565.45
Monoisotopic: 564.1542401

Chemical Formula

C₂₆H₃₀Cl₂N₄O₆

InChI Key

DBFXIASDWOCXHE-UHFFFAOYSA-N

InChI

InChI=1S/C26H30Cl2N4O6/c1-17(33)30-8-10-31(11-9-30)19-3-5-20(6-4-19)36-13-21-14-37-26(38-21,15-32-16-29-24(34)25(32)35)22-7-2-18(27)12-23(22)28/h2-7,12,16,21,24-25,34-35H,8-11,13-15H2,1H3

IUPAC Name

1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(4,5-dihydroxy-4,5-dihydro-1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one

SMILES

CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC(O)C3O)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

Reactions

Ketoconazole

Ketoconazole epoxide intermediate
- Ketoconazole epoxide intermediate
  
  Ketoconazole ketone intermediate
  - Ketoconazole ketone intermediate
    
    Ketoconazole ketone hydroxyl intermediate
    - Ketoconazole ketone hydroxyl intermediate
      
      M2 (Ketoconazole)
    - Ketoconazole ketone hydroxyl intermediate
      
      M5 (Ketoconazole)
- Ketoconazole epoxide intermediate
  
  Ketoconazole dihydroxyl intermediate
  - Ketoconazole dihydroxyl intermediate
    
    M5' (Ketoconazole)
  - Ketoconazole dihydroxyl intermediate
    
    M3 (Ketoconazole)
    - M3 (Ketoconazole)
      
      M4 (Ketoconazole)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000090000-20d14658ebcf1e05b902
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000090000-e023dfe2c81a2a117903
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-0010890000-b3795895c717849a2e0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0h90-1010490000-80100d3ef0c51917183d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mx-0223950000-c9318129b997c171bd75
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00vi-1951430000-760b4ecd98bef3df7850

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.54845	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.94398	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.68866	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	2.97	Chemaxon
pKa (Strongest Acidic)	11.28	Chemaxon
pKa (Strongest Basic)	3.96	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	107.3 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	141.37 m³·mol^-1	Chemaxon
Polarizability	57.24 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ketoconazole dihydroxyl intermediate

Structure for Ketoconazole dihydroxyl intermediate

Collision Cross Sections (CCS)