ChemSpider 2D Image | Punicalagin | C48H28O30

Punicalagin

  • Molecular FormulaC48H28O30
  • Average mass1084.718 Da
  • Monoisotopic mass1084.066528 Da
  • ChemSpider ID29272136

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46. 047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaen-3,15,20,32,40,53-hexon [German] [ACD/IUPAC Name]
(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46. 047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone [ACD/IUPAC Name]
(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadécahydroxy-2,14,21,33,36,39,54-heptaoxaundécacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46. 047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadécaène-3,15,20,32,40,53-hexone [French] [ACD/IUPAC Name]
65995-63-3 [RN]
MFCD09838017
Punicalagin
(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
[65995-63-3] [RN]
2,3-(S)-Hexahydroxydiphenoyl-4,6-(S,S)-gallagyl-D-glucose
Punicalagin (A + B mixture)
More...

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

    Density: 2.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.862
    Molar Refractivity: 239.4±0.3 cm3
    #H bond acceptors: 30
    #H bond donors: 17
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 3
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): -1.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 511 Å2
    Polarizability: 94.9±0.5 10-24cm3
    Surface Tension: 135.9±3.0 dyne/cm
    Molar Volume: 530.7±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement