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

(4S,4aS,5aR)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-[(Z)-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethylidene}amino]-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboximidic acid

  • Molecular FormulaC29H39N5O8
  • Average mass585.649 Da
  • Monoisotopic mass585.279846 Da
  • ChemSpider ID58816803

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4S,4aS,5aR)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-[(Z)-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyliden}amino]-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracencarboximidsäure [German] [ACD/IUPAC Name]
(4S,4aS,5aR)-4,7-Bis(dimethylamino)-3,10,12,12a-tetrahydroxy-9-[(Z)-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethylidene}amino]-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboximidic acid [ACD/IUPAC Name]
2-Naphthacenecarboximidic acid, 4,7-bis(dimethylamino)-9-[[(1Z)-2-[(1,1-dimethylethyl)amino]-1-hydroxyethylidene]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR )- [ACD/Index Name]
Acide (4S,4aS,5aR)-4,7-bis(diméthylamino)-3,10,12,12a-tétrahydroxy-9-[(Z)-{1-hydroxy-2-[(2-méthyl-2-propanyl)amino]éthylidène}amino]-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboximidique [French] [ACD/IUPAC Name]
(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-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]
Tigecycline [INN] [USAN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 871.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 480.9±37.1 °C
Index of Refraction: 1.675
Molar Refractivity: 148.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 395.1±7.0 cm3

Click to predict properties on the Chemicalize site


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