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Lumefantrine-d18

CAT: 0024-sc-280943Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-280943Size:1 mg
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CAS Number
1185240-53-2

Chemical Information

Lumefantrine-d18
CAS Number1185240-53-2
PubChem CID46782089
IUPAC Name2-[bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
Molecular FormulaC30H32Cl3NO
Molecular Weight547.0
XLogP8.7
Topological Polar Surface Area23.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity671
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(CC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-/i1D3,2D3,3D2,4D2,5D2,6D2,13D2,14D2
InChIKey
DYLGFOYVTXJFJP-OASVJRPASA-N
Chemical Structure
2D Structure
2D structure of Lumefantrine-d18
CAS: 1185240-53-2
CID: 46782089
Formula: C30H32Cl3NO
MW: 547.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.0
XLogP38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass545.267929
Monoisotopic Mass545.267929
Topological Polar Surface Area23.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity671
Isotope Atom Count18
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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