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Desbutyl Lumefantrine

CAT: 0013-GTR19206070-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206070-01Size:5 mg
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Description
Desbutyl Lumefantrine is an active metabolite of the antimalarial drug lumefantrine. It is used in pharmacological research to study drug metabolism, efficacy, and resistance mechanisms in both in vitro assays and in vivo animal models of malaria.
CAS Number
355841-11-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
CCCCNCC (O) c1cc (Cl) cc2\C (=C/c3ccc (Cl) cc3) c3cc (Cl) ccc3-c12
Molecular Formula
C26H24Cl3NO
Molecular Weight
472.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Desbutyllumefantrine

structure in first source

CAS Number355841-11-1
PubChem CID9934522
IUPAC Name2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
Molecular FormulaC26H24Cl3NO
Molecular Weight472.8
XLogP7
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity605
SMILES
CCCCNCC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-
InChIKey
YLBUTQNEBVPTES-NHDPSOOVSA-N
Chemical Structure
2D Structure
2D structure of Desbutyllumefantrine
CAS: 355841-11-1
CID: 9934522
Formula: C26H24Cl3NO
MW: 472.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.8
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass471.092347
Monoisotopic Mass471.092347
Topological Polar Surface Area32.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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