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Trans Itraconazole

CAT: 0024-sc-215996Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-215996Size:10 mg
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CAS Number
252964-65-1

Chemical Information

trans-Itraconazole
CAS Number252964-65-1
PubChem CID14179011
IUPAC Name2-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 FormulaC35H38Cl2N8O4
Molecular Weight705.6
XLogP5.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count49
Formal Charge0
Complexity1120
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
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
InChIKey
VHVPQPYKVGDNFY-KKHGCVKGSA-N
Chemical Structure
2D Structure
2D structure of trans-Itraconazole
CAS: 252964-65-1
CID: 14179011
Formula: C35H38Cl2N8O4
MW: 705.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight705.6
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass704.2393071
Monoisotopic Mass704.2393071
Topological Polar Surface Area101 Ų
Heavy Atom Count49
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
sc-205724AItraconazole
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sc-211607-CWHydroxy Itraconazole
sc-211607AHydroxy Itraconazole
sc-211607Hydroxy Itraconazole
sc-211607CHydroxy Itraconazole
sc-488860Itraconazole-d3
sc-211607BHydroxy Itraconazole
sc-211677Isopropyl Itraconazole

Alternative Products

CatalogName
280575-01Trans-Itraconazole
B2104-200Itraconazole

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