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861709-47-9 | N-Desmethyl bedaquiline
CAS No: 861709-47-9 Catalog No: AG01FO0S MDL No:
Product Description
Catalog Number:
AG01FO0S
Chemical Name:
N-Desmethyl bedaquiline
CAS Number:
861709-47-9
IUPAC Name:
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
InChI:
InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1
InChI Key:
GOBOQBZOZDRXCQ-BVRKHOPBSA-N
UNII:
W96L2O9I1E
Properties
Complexity:
688
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
540.141g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
541.489g/mol
Monoisotopic Mass:
540.141g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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