rac-N-Desmethyl Bedaquiline
[CAS# 654654-76-9]

Identification

• Name: rac-N-Desmethyl Bedaquiline
• Molecular Formula: C₃₁H₂₉BrN₂O₂
• Molecular Weight: 541.50
• CAS Registry Number: 654654-76-9
• SMILES: CNCCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
• 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
• InChIKey: GOBOQBZOZDRXCQ-BVRKHOPBSA-N