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

Theaflavin-3-gallate

  • Molecular FormulaC36H28O16
  • Average mass716.598 Da
  • Monoisotopic mass716.137756 Da
  • ChemSpider ID32820130

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4R)-5,7-Dihydroxy-3-{3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-1H-isochromen-4-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(3S,4R)-5,7-Dihydroxy-3-{3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-1H-isochromen-4-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (3S,4R)-5,7-dihydroxy-3-{3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-2-yl]-5H-benzo[7]annulén-8-yl}-3,4-dihydro-1H-isochromén-4-yle [French] [ACD/IUPAC Name]
30462-34-1 [RN]
Benzoic acid, 3,4,5-trihydroxy-, (3S,4R)-3-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-1H-2-benzopyran-4-y l ester [ACD/Index Name]
Theaflavin-3-gallate
Theaflavine-3-gallate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1196.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 185.7±3.0 kJ/mol
Flash Point: 380.0±27.8 °C
Index of Refraction: 1.898
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 11
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.30
ACD/KOC (pH 5.5): 579.36
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 73.67
Polar Surface Area: 284 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 158.2±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement