Deprecated ChemSpider Record

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ChemSpider 2D Image | (2Z)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[[2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-cyclohexa-1,4-dienyl]methylene]cyclohex-4-ene-1,3-dione | C43H42O24


  • Molecular FormulaC43H42O24
  • Average mass942.779 Da
  • Monoisotopic mass942.206604 Da
  • ChemSpider ID16736410
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 12 defined stereocentres

More details:

Date of deprecation: 11:20, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.9±0.0 g/cm3
Boiling Point: 1282.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 201.0±0.0 kJ/mol
Flash Point: 381.7±0.0 °C
Index of Refraction: 1.794
Molar Refractivity: 215.1±0.0 cm3
#H bond acceptors: 24
#H bond donors: 15
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -3.08
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 426 Å2
Polarizability: 85.3±0.0 10-24cm3
Surface Tension: 137.6±0.0 dyne/cm
Molar Volume: 505.8±0.0 cm3

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