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trans-Itraconazole

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trans-Itraconazole

trans-Itraconazole

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CAT	APS252964651
CAS	252964-65-1
Structure
Synonyms	4-[4-[4-[4-[[trans-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1RS)-1-methylpropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one, 4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-, rel-, rel-4-[4-[4-[4-[[(2R,4R)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one, trans-Itraconazole, Itraconazole Imp. E (EP)
IUPAC Name	2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Molecular Weight	705.63
Molecular Formula	C35H38Cl2N8O4
Canonical SMILES	CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4
InChI	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35+/m1/s1

Accurate Mass	704.2393
Format	Neat
Subcategory	Oxysterol-binding protein inhibitors, Chiral molecules, Impurity standards
Type	Impurity

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