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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H28BrN3O3
Molecular Weight 570.476
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-nitroso-desmethyl-bedaquiline

SMILES

COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C3=CC=CC=C3)[C@@](O)(CCN(C)N=O)C4=C5C=CC=CC5=CC=C4

InChI

InChIKey=VMZGESRGRJKOQD-BVRKHOPBSA-N
InChI=1S/C31H28BrN3O3/c1-35(34-37)18-17-31(36,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)33-30(26)38-2/h3-16,19-20,29,36H,17-18H2,1-2H3/t29-,31-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H28BrN3O3
Molecular Weight 570.476
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:23:00 GMT 2025
Edited
by admin
on Wed Apr 02 18:23:00 GMT 2025
Record UNII
BVJ9B2RKJ5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-nitroso-desmethyl-bedaquiline
Preferred Name English
Code System Code Type Description
PUBCHEM
171379111
Created by admin on Wed Apr 02 18:23:00 GMT 2025 , Edited by admin on Wed Apr 02 18:23:00 GMT 2025
PRIMARY
FDA UNII
BVJ9B2RKJ5
Created by admin on Wed Apr 02 18:23:00 GMT 2025 , Edited by admin on Wed Apr 02 18:23:00 GMT 2025
PRIMARY
Related Record Type Details
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