ChemSpider 2D Image | N-[({[(4aS,5aS,6S)-3,6,10,12,12a-Pentahydroxy-4-isopropyl-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenyl]carbonyl}amino)methyl]threonine | C28H34N2O11

N-[({[(4aS,5aS,6S)-3,6,10,12,12a-Pentahydroxy-4-isopropyl-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenyl]carbonyl}amino)methyl]threonine

  • Molecular FormulaC28H34N2O11
  • Average mass574.576 Da
  • Monoisotopic mass574.216248 Da
  • ChemSpider ID34525296

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

N-[({[(4aS,5aS,6S)-3,6,10,12,12a-Pentahydroxy-4-isopropyl-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenyl]carbonyl}amino)methyl]threonin [German] [ACD/IUPAC Name]
N-[({[(4aS,5aS,6S)-3,6,10,12,12a-Pentahydroxy-4-isopropyl-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenyl]carbonyl}amino)methyl]threonine [ACD/IUPAC Name]
N-[({[(4aS,5aS,6S)-3,6,10,12,12a-Pentahydroxy-4-isopropyl-6-méthyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracényl]carbonyl}amino)méthyl]thréonine [French] [ACD/IUPAC Name]
Threonine, N-[[[[(4aS,5aS,6S)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-4-(1-methylethyl)-1,11-dioxo-2-naphthacenyl]carbonyl]amino]methyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 928.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 515.0±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 234 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 91.9±5.0 dyne/cm
Molar Volume: 365.0±5.0 cm3

Click to predict properties on the Chemicalize site


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