ChemSpider 2D Image | Methyl (2S,3R,4S)-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate | C27H36N2O9

Methyl (2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC27H36N2O9
  • Average mass532.583 Da
  • Monoisotopic mass532.242065 Da
  • ChemSpider ID10188651
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S,3R,4S)-2-(β-D-Glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)éthyl]amino}éthyl)-3-vinyl-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
(2s,3r,4s)-Methyl 4-(2-(2-(1h-Indol-3-Yl)ethylamino)ethyl)-2-((2s,3r,4s,5s,6r)-3,4,5-Trihydroxy-6-(Hydroxymethyl)tetrahydro-2h-Pyran-2-Yloxy)-3-Vinyl-3,4-Dihydro-2h-Pyran-5-Carboxylate
2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[[2-(1H-indol-3-yl)ethyl]amino]ethyl]-, methyl ester, (2S,3R,4S)- [ACD/Index Name]
Methyl (2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3R,4S)-2-(β-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 752.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 408.8±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 386.3±5.0 cm3

Click to predict properties on the Chemicalize site






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