ChemSpider 2D Image | Theaflavin-3-gallate | C36H28O16

Theaflavin-3-gallate

  • Molecular FormulaC36H28O16
  • Average mass716.598 Da
  • Monoisotopic mass716.137756 Da
  • ChemSpider ID410682

  • defined stereocentres - 4 of 4 defined stereocentres

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

Theaflavin-3-gallate
(2R,3R)-5,7-dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-5,7-dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
28543-07-9 [RN]
3,4,5-Trihydroxybenzoate de (2R,3R)-5,7-dihydroxy-2-{3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-6H-benzo[7]annulén-1-yl}-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,5-trihydroxy-6-oxo-6H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-y l ester [ACD/Index Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051701 [DBID]
AIDS-051701 [DBID]
AIDS241509 [DBID]
AIDS-241509 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 1173.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 181.9±3.0 kJ/mol
    Flash Point: 373.2±27.8 °C
    Index of Refraction: 1.894
    Molar Refractivity: 171.5±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 11
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 3
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.10
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 284 Å2
    Polarizability: 68.0±0.5 10-24cm3
    Surface Tension: 151.9±5.0 dyne/cm
    Molar Volume: 370.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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