ChemSpider 2D Image | (7aR,9S,10R,11R,11aR)-2,3,10,15,16-Pentahydroxy-5,13-dioxo-5,7,7a,9,10,11,11a,13-octahydro[1]benzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundecine-9,11-diyl bis(3,4,5-trihydroxybenzoate) | C34H24O21

(7aR,9S,10R,11R,11aR)-2,3,10,15,16-Pentahydroxy-5,13-dioxo-5,7,7a,9,10,11,11a,13-octahydro[1]benzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundecine-9,11-diyl bis(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC34H24O21
  • Average mass768.542 Da
  • Monoisotopic mass768.080994 Da
  • ChemSpider ID9391533

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7aR,9S,10R,11R,11aR)-2,3,10,15,16-Pentahydroxy-5,13-dioxo-5,7,7a,9,10,11,11a,13-octahydro[1]benzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundecin-9,11-diyl-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(7aR,9S,10R,11R,11aR)-2,3,10,15,16-Pentahydroxy-5,13-dioxo-5,7,7a,9,10,11,11a,13-octahydro[1]benzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundecine-9,11-diyl bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (7aR,9S,10R,11R,11aR)-5,7,7a,9,10,11,11a,13-octahydro-2,3,10,15,16-pentahydroxy-5,13-dioxobenzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundecin-9,11-diyl ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (7aR,9S,10R,11R,11aR)-2,3,10,15,16-pentahydroxy-5,13-dioxo-5,7,7a,9,10,11,11a,13-octahydro[1]benzofuro[4,3,2-hij]pyrano[3,2-c][2,6]benzodioxacycloundécine-9,11-diyle [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1332.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 210.2±3.0 kJ/mol
Flash Point: 759.5±34.3 °C
Index of Refraction: 1.910
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.60
ACD/KOC (pH 5.5): 903.68
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 24.79
ACD/KOC (pH 7.4): 234.37
Polar Surface Area: 350 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 177.5±5.0 dyne/cm
Molar Volume: 366.5±5.0 cm3

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