ChemSpider 2D Image | (4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide | C29H39N5O8

(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC29H39N5O8
  • Average mass585.649 Da
  • Monoisotopic mass585.279846 Da
  • ChemSpider ID29737505

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-{[N-(2-methyl-2-propanyl)glycyl]amino}-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aS,5aR,12aR)-4,7-Bis(diméthylamino)-1,10,11,12a-tétrahydroxy-9-{[N-(2-méthyl-2-propanyl)glycyl]amino}-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-[(1,1-dimethylethyl)amino]acetyl]amino]-3,4,4a,5,5a,6,12,12a-octahydro-1,10,11,12a-tetrahydroxy-3,12-dioxo-, (4S,4aS,5aR,12aR)- [ACD/Index Name]
MFCD00935753
Tigecycline [INN] [USAN] [Wiki]
Untitled Document

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 854.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.1±3.0 kJ/mol
Flash Point: 470.6±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: -0.07
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
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

Click to predict properties on the Chemicalize site


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