ChemSpider 2D Image | (2R,6E)-6-({(3E,5S)-2,5-Dihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1-cyclohexen-1-yl}met
hylene)-2,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione | C43H42O22

(2R,6E)-6-({(3E,5S)-2,5-Dihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1-cyclohexen-1-yl}met hylene)-2,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione

  • Molecular FormulaC43H42O22
  • Average mass910.780 Da
  • Monoisotopic mass910.216797 Da
  • ChemSpider ID21106423
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 12 defined stereocentres


More details:






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

(2R,6E)-6-({(3E,5S)-2,5-Dihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-yliden]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1-cyclohexen-1-yl}meth ylen)-2,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
(2R,6E)-6-({(3E,5S)-2,5-Dihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1-cyclohexen-1-yl}met hylene)-2,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
(2R,6E)-6-({(3E,5S)-2,5-Dihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphényl)-2-propén-1-ylidène]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-1-cyclohexén-1-yl}mét hylène)-2,5-dihydroxy-4-[(2E)-3-(4-hydroxyphényl)-2-propenoyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
カルタミン [Japanese]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 906.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.1±3.0 kJ/mol
Flash Point: 265.3±27.8 °C
Index of Refraction: 1.855
Molar Refractivity: 217.9±0.3 cm3
#H bond acceptors: 22
#H bond donors: 15
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.84
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 407 Å2
Polarizability: 86.4±0.5 10-24cm3
Surface Tension: 147.3±3.0 dyne/cm
Molar Volume: 485.6±3.0 cm3

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