ChemSpider 2D Image | Benzyl (2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(4-{[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl]methyl}phenyl)propanoate | C36H45NO13

Benzyl (2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(4-{[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl]methyl}phenyl)propanoate

  • Molecular FormulaC36H45NO13
  • Average mass699.741 Da
  • Monoisotopic mass699.289063 Da
  • ChemSpider ID8875236

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-3-(4-{[(2R,3R,4R,5R,6R)-3,4,5-triacétoxy-6-(acétoxyméthyl)tétrahydro-2H-pyran-2-yl]méthyl}phényl)propanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl (2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(4-{[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl]methyl}phenyl)propanoate [ACD/IUPAC Name]
Benzyl-(2S)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(4-{[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl]methyl}phenyl)propanoat [German] [ACD/IUPAC Name]
D-glycero-D-manno-Heptitol, 2,6-anhydro-7-deoxy-7-[4-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-oxo-3-(phenylmethoxy)propyl]phenyl]-, 1,3,4,5-tetraacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 739.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.3±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 177.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17943.50
ACD/KOC (pH 5.5): 38595.18
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17938.77
ACD/KOC (pH 7.4): 38585.01
Polar Surface Area: 179 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 553.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement