2G83Rzk9U6
Basic information
- CAS
1001314-13-1- Standard SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CCn3c([N+](=O)[O-])cnc3C)CC2)N=5)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- InChIKey
OZUTUJQHZGJOKZ-AIGATTFSSA-N- Molecular formula
- C48H61N7O13
- Average molar mass
- 944 g/mol
- Monoisotopic mass
- 943.43273503
Names & identifiers
- Preferred name
- 2G83Rzk9U6
- IUPAC
- [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
- English name
- TNP-2198
- Molecular formula
- C48H61N7O13
- Molecular weight
- 944.04
Names & synonyms
TNP-21982G83RZK9U6rifasutenizol [INN]UNII-2G83RZK9U6orb1983029CHEMBL5172403DTXSID001385257HY-144300CS-0379176(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-16-(Acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]spiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetateSpiro[9,4-(epoxypentadeca[1,11,13]trienimino)-2H-furo[2',3':7,8]naphth[1,2-d]imidazole-2,4'-piperidine]-5,10,26(3H,9H)-trione, 16-(acetyloxy)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 6
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 2,150
Physicochemical properties
- Boiling point
- 1093.2 · 1093.2±65.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.70(Predicted)
- form
- Solid
- color
- Colorless to off-white
- FDA UNII
- 2 G83RZK9U6 · 2G83RZK9U6
Chemistry & industry
Applications
UsesRifasutenizol (TNP-2198) is a dual-targeted antibacterial agent that has a good antibacterial effect on Helicobacter pylori infection. Rifasutenizol can be used in the study of microaerophilic and anaerobic bacterial infections[1].
Related reactions
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Compound notes
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