ChemSpider 2D Image | (1S,4aS,11aR,12aS)-3-Carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-8-({[(2-methyl-2-propanyl)ammonio]acetyl}amino)-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate | C29H40N5O8

(1S,4aS,11aR,12aS)-3-Carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-8-({[(2-methyl-2-propanyl)ammonio]acetyl}amino)-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate

  • Molecular FormulaC29H40N5O8
  • Average mass586.656 Da
  • Monoisotopic mass586.287170 Da
  • ChemSpider ID76963394

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4aS,11aR,12aS)-3-Carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-8-({[(2-methyl-2-propanyl)ammonio]acetyl}amino)-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolat [German] [ACD/IUPAC Name]
(1S,4aS,11aR,12aS)-3-Carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-8-({[(2-methyl-2-propanyl)ammonio]acetyl}amino)-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tetracenolate [ACD/IUPAC Name]
(1S,4aS,11aR,12aS)-3-Carbamoyl-10-(diméthylamino)-1-(diméthylammonio)-4a,5,7-trihydroxy-8-({2-[(2-méthyl-2-propanyl)ammonio]acétyl}amino)-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydro-2-tétracénolate [French] [ACD/IUPAC Name]
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-, inner salt, conjugate acid, (4S,4aS, 5aR,12aS)- [ACD/Index Name]
(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
Tigecycline [INN] [USAN] [Wiki]
tigecycline(1+)

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

Density:
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:
Molar Refractivity:
#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: 214 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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