ChemSpider 2D Image | 2-Methyl-2-propanyl (3S)-3-({[(2S,3S,4R,5R,6S)-6-(benzyloxy)-3,4-dihydroxy-5-{[(2S)-4-methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]amino}tetrahydro-2H-pyran-2-yl]carbonyl}amino)-3-phe nylpropanoate | C37H53N3O10

2-Methyl-2-propanyl (3S)-3-({[(2S,3S,4R,5R,6S)-6-(benzyloxy)-3,4-dihydroxy-5-{[(2S)-4-methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]amino}tetrahydro-2H-pyran-2-yl]carbonyl}amino)-3-phe nylpropanoate

  • Molecular FormulaC37H53N3O10
  • Average mass699.831 Da
  • Monoisotopic mass699.373108 Da
  • ChemSpider ID9116753

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-3-({[(2S,3S,4R,5R,6S)-6-(Benzyloxy)-3,4-dihydroxy-5-{[(2S)-4-méthyl-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]amino}tétrahydro-2H-pyran-2-yl]carbonyl}amino)-3-phénylpropanoate de 2-m éthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S)-3-({[(2S,3S,4R,5R,6S)-6-(benzyloxy)-3,4-dihydroxy-5-{[(2S)-4-methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]amino}tetrahydro-2H-pyran-2-yl]carbonyl}amino)-3-phe nylpropanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-({[(2S,3S,4R,5R,6S)-6-(benzyloxy)-3,4-dihydroxy-5-{[(2S)-4-methyl-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]amino}tetrahydro-2H-pyran-2-yl]carbonyl}amino)-3-phe nylpropanoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 886.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 489.8±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 186.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3013.99
ACD/KOC (pH 5.5): 10763.76
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3013.22
ACD/KOC (pH 7.4): 10761.03
Polar Surface Area: 182 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 569.8±5.0 cm3

Click to predict properties on the Chemicalize site


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