ChemSpider 2D Image | (E)-Betanin | C24H26N2O13

(E)-βnin

  • Molecular FormulaC24H26N2O13
  • Average mass550.469 Da
  • Monoisotopic mass550.143494 Da
  • ChemSpider ID5022897

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(E)-βnin
(2S)-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]
(2S)-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]
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-, (2S)- [ACD/Index Name]
5YJC992ZP6
Acide (2S)-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]
betanin [Wiki]
(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-indolin-1-yl]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-indolin-1-yl]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 170989 [DBID]

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

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

Click to predict properties on the Chemicalize site


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