ChemSpider 2D Image | (2S)-1-{(E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4-pyridiniumyl]vinyl}-5-(beta-D-glucopyranosyloxy)-6-hydroxy-2-indolinecarboxylate | C24H26N2O13

(2S)-1-{(E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4-pyridiniumyl]vinyl}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2-indolinecarboxylate

  • Molecular FormulaC24H26N2O13
  • Average mass550.469 Da
  • Monoisotopic mass550.143494 Da
  • ChemSpider ID57488097

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S)-1-{(E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4-pyridiniumyl]vinyl}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2-indolincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-{(E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4-pyridiniumyl]vinyl}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2-indolinecarboxylate [ACD/IUPAC Name]
(2S)-1-{(E)-2-[(2R)-2,6-Dicarboxy-2,3-dihydro-4-pyridiniumyl]vinyl}-5-(β-D-glucopyranosyloxy)-6-hydroxy-2-indolinecarboxylate [French] [ACD/IUPAC Name]
15121-53-6 [RN]
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-, (2R)- [ACD/Index Name]
2,6-PYRIDINEDICARBOXYLICACID, 4-[2-[(2S)-2-CARBOXY-5-(B-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL]ETHENYL]-2,3-DIHYDRO-,(2R)-
Isobetanin

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

0VS94L9GQ0 [DBID]
UNII:0VS94L9GQ0 [DBID]

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

Density:
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:
Molar Refractivity:
#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: 252 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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