ChemSpider 2D Image | 4-{(E)-2-[(2S)-2-Carboxy-5-(beta-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylic acid | C24H26N2O13

4-{(E)-2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylic acid

  • Molecular FormulaC24H26N2O13
  • Average mass550.469 Da
  • Monoisotopic mass550.143494 Da
  • ChemSpider ID21106496
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres


More details:






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

2,6-Pyridinedicarboxylic acid, 4-[(E)-2-[(2S)-2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro- [ACD/Index Name]
4-{(E)-2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridindicarbonsäure [German] [ACD/IUPAC Name]
4-{(E)-2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylic acid [ACD/IUPAC Name]
Acide 4-{(E)-2-[(2S)-2-carboxy-5-(β-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylique [French] [ACD/IUPAC Name]
betanina [Portuguese]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 983.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.2±3.0 kJ/mol
Flash Point: 548.6±37.1 °C
Index of Refraction: 1.740
Molar Refractivity: 122.1±0.5 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.49
ACD/LogD (pH 5.5): -7.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 83.9±7.0 dyne/cm
Molar Volume: 302.8±7.0 cm3

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