ChemSpider 2D Image | (1S,3R)-1-{[(2S,3R)-2-(beta-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid | C28H34N2O11

(1S,3R)-1-{[(2S,3R)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid

  • Molecular FormulaC28H34N2O11
  • Average mass574.576 Da
  • Monoisotopic mass574.216248 Da
  • ChemSpider ID158454
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(1S,3R)-1-{[(2S,3R)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-β-carbolin-3-carbonsäure [German] [ACD/IUPAC Name]
(1S,3R)-1-{[(2S,3R)-2-(β-D-Glucopyranosyloxy)-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-[[(2S,3R)-3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-, (1S,3R)- [ACD/Index Name]
Acide (1S,3R)-1-{[(2S,3R)-2-(β-D-glucopyranosyloxy)-5-(méthoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]méthyl}-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylique [French] [ACD/IUPAC Name]
34371-11-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 842.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 463.2±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 142.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 378.3±5.0 cm3

Click to predict properties on the Chemicalize site






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