ChemSpider 2D Image | Omadacycline | C29H40N4O7

Omadacycline

  • Molecular FormulaC29H40N4O7
  • Average mass556.651 Da
  • Monoisotopic mass556.289673 Da
  • ChemSpider ID20131003
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4S,4aS,5aR,12aS)-4,7-Bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-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)-9-{[(2,2-dimethylpropyl)amino]methyl}-3,10,12,12a-tetrahydroxy-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)-9-{[(2,2-diméthylpropyl)amino]méthyl}-3,10,12,12a-tétrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)- [ACD/Index Name]
389139-89-3 [RN]
9186
Omadacycline [USAN] [Wiki]
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-((neopentylamino)methyl)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Amadacycline
AMadacycline;OMadacycline;PTK 0796;PTK-0796;PTK0796
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

090IP5RV8F [DBID]
PTK 0796 [DBID]
UNII-090IP5RV8F [DBID]
UNII:090IP5RV8F [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Antibacterial MedChem Express HY-14865
      Anti-infection MedChem Express HY-14865
      Anti-infection; MedChem Express HY-14865
      Omadacycline is a new tetracycline antibiotic in the pipeline, which can inhibit the 30s subunit of bacterial ribosome. MedChem Express
      Omadacycline is a new tetracycline antibiotic in the pipeline, which can inhibit the 30s subunit of bacterial ribosome.; IC50 Value:; Target: Antibacterial; in vitro: ; in vivo: ; Clinical trial: Phase III Study to Compare the Safety and Efficacy of PTK-0796 in Patients With Complicated Skin and Skin Structure Infection (CSSSI). MedChem Express HY-14865
      Omadacycline is a new tetracycline antibiotic in the pipeline, which can inhibit the 30s subunit of bacterial ribosome.;IC50 Value:;Target: Antibacterial;In vitro: ;In vivo: Clinical trial: Phase III Study to Compare the Safety and Efficacy of PTK-0796 in Patients With Complicated Skin and Skin Structure Infection (CSSSI). MedChem Express HY-14865

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

Density: 1.4±0.1 g/cm3
Boiling Point: 837.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.6±3.0 kJ/mol
Flash Point: 460.4±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 398.4±5.0 cm3

Click to predict properties on the Chemicalize site





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