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(αR,βS)-rel-Bedaquiline

CAS No.:
654653-93-7
Catalog Number:
AG00EEHW
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00EEHW
Chemical Name:
(αR,βS)-rel-Bedaquiline
CAS Number:
654653-93-7
MDL Number:
MFCD30185024
IUPAC Name:
(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
InChI:
InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m0/s1
InChI Key:
QUIJNHUBAXPXFS-CDZUIXILSA-N
Properties
Complexity:
715  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
554.157g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
555.516g/mol
Monoisotopic Mass:
554.157g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2  
Properties