ChemSpider 2D Image | (2R,2'R,3R,3'R,4S)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate) | C44H34O21

(2R,2'R,3R,3'R,4S)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC44H34O21
  • Average mass898.728 Da
  • Monoisotopic mass898.159241 Da
  • ChemSpider ID9832739

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,3R,3'R,4S)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromen-3,3'-diyl-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4S)-2'-(3,4-Dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
126715-92-2 [RN]
Benzoic acid, 3,4,5-trihydroxy-, (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-5,5',7,7'-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)[4,6'-bi-2H-1-benzopyran]-3,3'-diyl ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (2R,2'R,3R,3'R,4S)-2'-(3,4-dihydroxyphényl)-5,5',7,7'-tétrahydroxy-2-(3,4,5-trihydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,6'-bichromène-3,3'-diyle [French] [ACD/IUPAC Name]
(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3
(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
,4,5-trihydroxybenzoate
3-O-Galloylepigallocatechin-(4β->6)-epicatechin-3-O-gallate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1204.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 185.1±3.0 kJ/mol
Flash Point: 364.4±27.8 °C
Index of Refraction: 1.935
Molar Refractivity: 213.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 15
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 311.12
ACD/KOC (pH 5.5): 2116.82
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 295.19
ACD/KOC (pH 7.4): 2008.44
Polar Surface Area: 375 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 181.4±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

Click to predict properties on the Chemicalize site


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