ChemSpider 2D Image | (11aS,13S,14R,15S,15aS)-2,3,4,5,6,7-Hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate) | C41H30O26

(11aS,13S,14R,15S,15aS)-2,3,4,5,6,7-Hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)

  • Molecular FormulaC41H30O26
  • Average mass938.661 Da
  • Monoisotopic mass938.102539 Da
  • ChemSpider ID129306200

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(11aS,13S,14R,15S,15aS)-2,3,4,5,6,7-Hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-13,14,15-triyl-tris(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(11aS,13S,14R,15S,15aS)-2,3,4,5,6,7-Hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (11aS,13S,14R,15S,15aS)-9,11,11a,13,14,15,15a,17-octahydro-2,3,4,5,6,7-hexahydroxy-9,17-dioxodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-13,14,15-triyl ester [ACD/Index Name]
Tris(3,4,5-trihydroxybenzoate) de (11aS,13S,14R,15S,15aS)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundécine-13,14,15-triyle [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: 1503.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 240.1±3.0 kJ/mol
Flash Point: 450.8±27.8 °C
Index of Refraction: 1.913
Molar Refractivity: 206.3±0.4 cm3
#H bond acceptors: 26
#H bond donors: 15
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1064.29
ACD/KOC (pH 5.5): 5091.50
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 513.81
ACD/KOC (pH 7.4): 2458.04
Polar Surface Area: 444 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 196.5±5.0 dyne/cm
Molar Volume: 438.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement