ChemSpider 2D Image | Methyl (2S,3R,4S)-4-[(1S)-4,9-dihydro-1H-beta-carbolin-1-ylmethyl]-3-ethyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate | C27H34N2O9

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

  • Molecular FormulaC27H34N2O9
  • Average mass530.567 Da
  • Monoisotopic mass530.226440 Da
  • ChemSpider ID61715692
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 780.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 425.7±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.05
Polar Surface Area: 163 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 344.0±7.0 cm3

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