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Keto-itraconazole

CAT: 0013-GTR19194129-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194129-01Size:1 mg
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Description
Keto-itraconazole is the primary active metabolite of the antifungal drug Itraconazole. It is used in research to study antifungal mechanisms, drug metabolism, and pharmacokinetics in both in vitro assays and in vivo experimental models.
CAS Number
112560-33-5
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
CC (C (C) =O) n1ncn (-c2ccc (cc2) N2CCN (CC2) c2ccc (OC[C@H]3CO[C@@] (Cn4cncn4) (O3) c3ccc (Cl) cc3Cl) cc2) c1=O
Molecular Formula
C35H36Cl2N8O5
Molecular Weight
719.62
Storage Conditions
-20°C
Notes
For research use only.

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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HY-117789-01Keto-itraconazole
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