Ketoconazole Oleate
[CAS# 121917-58-6]

Identification

• Name: Ketoconazole Oleate
• Synonyms: (Z)-1-[4-[4-[[(2S,4R)-2-(2,4-Dichlorophenyl)-2-(1-Imidazolylmethyl)-1,3-Dioxolan-4-Yl]Methoxy]Phenyl]-1-Piperazinyl]Octadec-9-En-1-One; Oleoylketoconazole; Piperazine, 1-(4-((2-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl)Methoxy)Phenyl)-4-(1-Oxo-9-Octadecenyl)-, (2Alpha,4Alpha(Z))-
• Molecular Formula: C₄₂H₅₈Cl₂N₄O₄
• Molecular Weight: 753.85
• CAS Registry Number: 121917-58-6
• SMILES: [C@]3(OC[C@@H](COC2=CC=C(N1CCN(CC1)C(CCCCCCC\C=C/CCCCCCCC)=O)C=C2)O3)(C[N]4C=NC=C4)C5=CC=C(C=C5Cl)Cl
• InChI: 1S/C42H58Cl2N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41(49)48-28-26-47(27-29-48)36-19-21-37(22-20-36)50-31-38-32-51-42(52-38,33-46-25-24-45-34-46)39-23-18-35(43)30-40(39)44/h9-10,18-25,30,34,38H,2-8,11-17,26-29,31-33H2,1H3/b10-9-/t38-,42-/m1/s1
• InChIKey: FXUMGZNRGXQGLP-ZGMAEZRFSA-N

Properties

• Density: 1.175g/cm³ (Cal.)
• Boiling point: 865.209°C at 760 mmHg (Cal.)
• Flash point: 477.061°C (Cal.)