ChemSpider 2D Image | 3-Hydroxy-2-{[(1Z)-1-(2-hydroxy-4-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,5-cyclohexadien-1-ylidene)-3-(4-hydroxyphenyl)propyl]amino}propanoic acid ( non-preferred name) | C24H29NO12

3-Hydroxy-2-{[(1Z)-1-(2-hydroxy-4-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,5-cyclohexadien-1-ylidene)-3-(4-hydroxyphenyl)propyl]amino}propanoic acid ( non-preferred name)

  • Molecular FormulaC24H29NO12
  • Average mass523.487 Da
  • Monoisotopic mass523.168945 Da
  • ChemSpider ID17590864

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3-Hydroxy-2-{[(1Z)-1-(2-hydroxy-4-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,5-cyclohexadien-1-yliden)-3-(4-hydroxyphenyl)propyl]amino}propansäure (non- preferred name) [German] [ACD/IUPAC Name]
3-Hydroxy-2-{[(1Z)-1-(2-hydroxy-4-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,5-cyclohexadien-1-ylidene)-3-(4-hydroxyphenyl)propyl]amino}propanoic acid ( non-preferred name) [ACD/IUPAC Name]
Acide 3-hydroxy-2-{[(1Z)-1-(2-hydroxy-4-oxo-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-2,5-cyclohexadién-1-ylidène)-3-(4-hydroxyphényl)propyl]amino}propanoïqu e [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (6Z)-6-[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)propylidene]-5-hydroxy-3-oxo-1,4-cyclohexadien-1-yl [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 853.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.0±3.0 kJ/mol
Flash Point: 470.1±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 124.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 226 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 100.5±5.0 dyne/cm
Molar Volume: 320.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement