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Chemical structure of (Rac)-Bedaquiline-d6

GC71058

(Rac)-Bedaquiline-d6

Also known as 4-[bis(trideuteriomethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol

(Rac)-Bedaquiline-d6is the deuterium labeledBedaquiline

ChemicalCAS2517573-53-2MW561.54FormulaC32H25D6BrN2O2
CAS number
2517573-53-2
Molecular weight
561.54
Formula
C32H25D6BrN2O2
InChIKey
QUIJNHUBAXPXFS-WFGJKAKNSA-N
Catalogue number
GC71058
Brand
GLPBIO
Computed properties PubChem CID 119057249 · XLogP 7.2 · TPSA 45.6 Ų · H-bond donors 1
XLogP
7.2
TPSA
45.6 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
37

SMILES [2H]C([2H])([2H])N(CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O)C([2H])([2H])[2H]

Computed descriptors from PubChem (CID 119057249), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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