ChemSpider 2D Image | (2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-2-p ropenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1,4-cyclohexadien-1-yl}methylene)-4-cyclohexene-1,3-dione | C43H42O22

(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-2-p ropenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1,4-cyclohexadien-1-yl}methylene)-4-cyclohexene-1,3-dione

  • Molecular FormulaC43H42O22
  • Average mass910.780 Da
  • Monoisotopic mass910.216797 Da
  • ChemSpider ID21782141

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

Carthamus red
(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-2-p ropenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1,4-cyclohexadien-1-yl}methylen)-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-2-p ropenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1,4-cyclohexadien-1-yl}methylene)-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphényl)-2-p ropenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-1,4-cyclohexadién-1-yl}méthylène)-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
(2Z,6S)-5,6-Dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-2-({(3S)-2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1,4-cyclohexadien-1-yl}methylene)-4-cyclohexene-1,3-dione (non-preferred name)
36338-96-2 [RN]
MFCD09954647 [MDL number]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 1255.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 196.2±3.0 kJ/mol
    Flash Point: 375.5±27.8 °C
    Index of Refraction: 1.859
    Molar Refractivity: 217.8±0.3 cm3
    #H bond acceptors: 22
    #H bond donors: 15
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 4
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 4.81
    ACD/KOC (pH 5.5): 51.62
    ACD/LogD (pH 7.4): -1.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 407 Å2
    Polarizability: 86.3±0.5 10-24cm3
    Surface Tension: 149.5±3.0 dyne/cm
    Molar Volume: 483.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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