ChemSpider 2D Image | (1R,3R)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl beta-D-glucopyranosiduronic acid | C26H24O13

(1R,3R)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl β-D-glucopyranosiduronic acid

  • Molecular FormulaC26H24O13
  • Average mass544.461 Da
  • Monoisotopic mass544.121704 Da
  • ChemSpider ID9607603

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(1R,3R)-3-Acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
5,12-Naphthacenedione, 9-acetyl-7-(β-D-glucopyranuronosyloxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7R,9R)- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (1R,3R)-3-acétyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 847.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 287.2±27.8 °C
Index of Refraction: 1.759
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 119.7±5.0 dyne/cm
Molar Volume: 303.5±5.0 cm3

Click to predict properties on the Chemicalize site


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