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Details

Stereochemistry ABSOLUTE
Molecular Formula C46H61N5O12
Molecular Weight 876.0028
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-nitroso-rifabutin

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C5N(N=O)C6(CCN(CC(C)C)CC6)N=C5C4=C3C2=O

InChI

InChIKey=QTWBNVIKMCXFPO-VXTBVIBXSA-N
InChI=1S/C46H61N5O12/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(55)28(8)42-33(31)43(57)45(10,63-42)61-20-15-30(60-11)25(5)41(62-29(9)52)27(7)38(54)26(6)37(53)23(3)13-12-14-24(4)44(58)47-35(40(32)56)36(34)51(46)49-59/h12-15,20,22-23,25-27,30,37-38,41,53-55H,16-19,21H2,1-11H3,(H,47,58)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula C46H61N5O12
Molecular Weight 876.0028
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:27:01 GMT 2025
Edited
by admin
on Wed Apr 02 18:27:01 GMT 2025
Record UNII
Z62XCS8L45
Record Status Validated (UNII)
Record Version
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Name Type Language
N-nitroso-rifabutin
Preferred Name English
Code System Code Type Description
PUBCHEM
171390069
Created by admin on Wed Apr 02 18:27:01 GMT 2025 , Edited by admin on Wed Apr 02 18:27:01 GMT 2025
PRIMARY
FDA UNII
Z62XCS8L45
Created by admin on Wed Apr 02 18:27:01 GMT 2025 , Edited by admin on Wed Apr 02 18:27:01 GMT 2025
PRIMARY
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