Metabolite Ketoconazole ketone hydroxyl intermediate
- Name
- Ketoconazole ketone hydroxyl intermediate
- Description
- Not Available
- Structure
Structure for Ketoconazole ketone hydroxyl intermediate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 565.45
Monoisotopic: 564.1542401 - Chemical Formula
- C26H30Cl2N4O6
- InChI Key
- KUVGCKXUMWBDIJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H30Cl2N4O6/c1-17(33)30-8-10-31(11-9-30)19-3-5-20(6-4-19)36-14-21-15-37-26(38-21,16-32-24(34)13-29-25(32)35)22-7-2-18(27)12-23(22)28/h2-7,12,21,25,29,35H,8-11,13-16H2,1H3
- IUPAC Name
- 3-[(4-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl)methyl]-2-hydroxyimidazolidin-4-one
- SMILES
- CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C(O)NCC3=O)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.98079 predictedDeepCCS 1.0 (2019) [M+H]+ 217.37636 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.24675 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 2.89 Chemaxon pKa (Strongest Acidic) 12.1 Chemaxon pKa (Strongest Basic) 4.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.81 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 141.11 m3·mol-1 Chemaxon Polarizability 57.03 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