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Chemical structure of Hydroxy Itraconazole

GC33438

Hydroxy Itraconazole

Also known as 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

Hydroxy Itraconazole (Itraconazole metabolite Hydroxy Itraconazole; R-63373) is an active metabolite of Itraconazole (ITZ), which is a triazole antifungal agent

ChemicalCAS112559-91-8MW721.63FormulaC35H38Cl2N8O5
CAS number
112559-91-8
Molecular weight
721.63
Formula
C35H38Cl2N8O5
Solubility
DMSO： 100 mg/mL (138·58 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
ISJVOEOJQLKSJU-UHFFFAOYSA-N
Catalogue number
GC33438
Brand
GLPBIO
Computed properties PubChem CID 108222 · XLogP 4.5 · TPSA 121 Ų · H-bond donors 1
XLogP
4.5
TPSA
121 Ų
H-bond donors
1
H-bond acceptors
10
Rotatable bonds
11
Heavy atoms
50

SMILES CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

Computed descriptors from PubChem (CID 108222), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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