ChemSpider 2D Image | Methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate | C27H36N2O9

Methyl (2S,3R,4S)-3-ethyl-2-(β-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-β-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate

  • Molecular FormulaC27H36N2O9
  • Average mass532.583 Da
  • Monoisotopic mass532.242065 Da
  • ChemSpider ID25058881

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,4S)-3-Éthyl-2-(β-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tétrahydro-1H-β-carbolin-1-ylméthyl]-3,4-dihydro-2H-pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Pyran-5-carboxylic acid, 3-ethyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-, methyl ester, (2S,3R,4S)- [ACD/Index Name]
Methyl (2S,3R,4S)-3-ethyl-2-(β-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-β-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3R,4S)-3-ethyl-2-(β-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-β-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
S55

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

Density: 1.4±0.1 g/cm3
Boiling Point: 760.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 413.5±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 372.3±5.0 cm3

Click to predict properties on the Chemicalize site


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