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Keto itraconazole

CAT: 0926-FK24776-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FK24776-01Size:1 mg
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CAS Number
112560-33-5
Synonyms
Rel-4-[4-[4-[4-[[ (2R,4S) -2- (2,4-Dichlorophenyl) -2- (1H-1,2,4-triazol-1-ylmethyl) -1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]
MDL Number
MFCD28988821
Molecular Formula
C35H36Cl2N8O5
Molecular Weight
719.62 g/mol
Controlled
No

Chemical Information

Keto Itraconazole

Ketoitraconazole is a member of piperazines.

CAS Number112560-33-5
PubChem CID45039625
IUPAC Name4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one
Molecular FormulaC35H36Cl2N8O5
Molecular Weight719.6
XLogP4.5
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1200
SMILES
CC(C(=O)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/C35H36Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m0/s1
InChIKey
GZEZATDDANETAV-QQPVTLCMSA-N
Chemical Structure
2D Structure
2D structure of Keto Itraconazole
CAS: 112560-33-5
CID: 45039625
Formula: C35H36Cl2N8O5
MW: 719.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight719.6
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass718.2185717
Monoisotopic Mass718.2185717
Topological Polar Surface Area118 Ų
Heavy Atom Count50
Formal Charge0
Complexity1200
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

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CatalogName
FB24741-01Itraconazole
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50R-R51012Itraconazole Internal Standard
SYB51038-01Itraconazole-d5 (major)
SYB51626-01Hydroxy itraconazole-d8
ID168102-01N-Desalkyl itraconazole
50R-R51211Itraconazole Reference Standard

Alternative Products

CatalogName
HY-117789-01Keto-itraconazole
281083-01Keto itraconazole
AR-I04203-01Keto Itraconazole-d8
B2104-200Itraconazole

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