ChemSpider 2D Image | Tigecycline | C29H39N5O8

Tigecycline

  • Molecular FormulaC29H39N5O8
  • Average mass585.649 Da
  • Monoisotopic mass585.279846 Da
  • ChemSpider ID10482314
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aS,5aR,12aS)-4,7-Bis(diméthylamino)-3,10,12,12a-tétrahydroxy-9-{[N-(2-méthyl-2-propanyl)glycyl]amino}-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
(4S,4aS,5aR,12aS)-9-[(N-tert-Butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
(4S,4aS,5aR,12aS)-9-{[(tert-Butylamino)acetyl]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-carboxamid [German]
(4S,4aS,5aR,12aS)-9-{[(tert-butylamino)acetyl]amino}-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
220620-09-7 [RN]
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-((((1,1-dimethylethyl)amino)acetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
2-naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WAY-GAR-936 [DBID]
CCRIS 937 [DBID]
GAR 936 [DBID]
GAR-936 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth Q-101396
      GHS07; GHS08 Biosynth Q-101396
      H319; H360 Biosynth Q-101396
      J01AA12 Wikidata Q420595
      P201; P305+P351+P338; P308+P313 Biosynth Q-101396
    • Chemical Class:

      Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (<element>N</element>-<ital>tert</ital>-b utylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-r esistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms. ChEBI CHEBI:149836
    • Bio Activity:

      Antibacterial MedChem Express HY-B0117
      Anti-infection MedChem Express HY-B0117
      Anti-infection; MedChem Express HY-B0117
      Tigecycline is a first-in-class, broad spectrum antibiotic with activity against antibiotic-resistant organisms. MedChem Express
      Tigecycline is a first-in-class, broad spectrum antibiotic with activity against antibiotic-resistant organisms.; Target: Antibacterial; Tigecycline is active against a broad range of gram-negative and gram-positive bacterial species including clinically important multidrug-resistant nosocomial and community-acquired bacterial pathogens. MedChem Express HY-B0117
      Tigecycline is a first-in-class, broad spectrum antibiotic with activity against antibiotic-resistant organisms.;Target: Antibacterial;Tigecycline is active against a broad range of gram-negative and gram-positive bacterial species including clinically important multidrug-resistant nosocomial and community-acquired bacterial pathogens. Tigecycline has been shown to inhibit the translation elongation step by binding to the ribosome 30S subunit and preventing aminoacylated tRNAs to accommodate in the ribosomal A site [1]. Tigecycline has also been found to be effective for the treatment of community- as well as hospital-acquired and ventilator-associated pneumonia and bacteremia, sepsis with shock and urinary tract infections. Tigecycline appears to be a valuable treatment option for the management of superbugs, especially where conventional therapy has failed [2].Fifteen patients received tigecycline for 16 episodes of CPKP infection. The main infections were pneumonia (31%), urin MedChem Express HY-B0117

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 890.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.7±3.0 kJ/mol
Flash Point: 492.6±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -3.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 80.0±5.0 dyne/cm
Molar Volume: 402.5±5.0 cm3

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