ChemSpider 2D Image | (2R,3R)-2-(8-{(3S)-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C43H32O20

(2R,3R)-2-(8-{(3S)-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC43H32O20
  • Average mass868.702 Da
  • Monoisotopic mass868.148682 Da
  • ChemSpider ID23315003

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2R,3R)-2-(8-{(3S)-5,7-Dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydrox ybenzoate [ACD/IUPAC Name]
(2R,3R)-2-(8-{(3S)-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-2-(8-{(3S)-5,7-Dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydrox ybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2R,3R)-2-(8-{(3S)-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromén-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulén-1-yl)-5,7-dihydroxy-3,4-dihydro-2H- chromén-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(3S)-3,4-dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-1-yl]-3,4-dihydro-5,7-di hydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]
benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[8-[(3S)-3,4-dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-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-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402609/
theaflavin digallte

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1352.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 214.0±3.0 kJ/mol
Flash Point: 411.0±27.8 °C
Index of Refraction: 1.912
Molar Refractivity: 206.1±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 973.63
ACD/KOC (pH 5.5): 4674.43
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 101.25
ACD/KOC (pH 7.4): 486.12
Polar Surface Area: 351 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 167.8±5.0 dyne/cm
Molar Volume: 439.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement