ChemSpider 2D Image | Punigluconin | C34H26O23

Punigluconin

  • Molecular FormulaC34H26O23
  • Average mass802.556 Da
  • Monoisotopic mass802.086487 Da
  • ChemSpider ID10272889
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,3S)-3-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid [ACD/IUPAC Name]
(2R,3S)-3-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propansäure [German] [ACD/IUPAC Name]
7H-Dibenzo[g,i][1,5]dioxacycloundecin-7-propanoic acid, 5,8,9,11-tetrahydro-1,2,3,8,13,14,15-heptahydroxy-5,11-dioxo-α,β-bis[(3,4,5-trihydroxybenzoyl)oxy]-, (αR,βS,7R,8R)- [ACD/Index Name]
Acide (2R,3S)-3-[(7R,8R)-1,2,3,8,13,14,15-heptahydroxy-5,11-dioxo-5,8,9,11-tétrahydro-7H-dibenzo[g,i][1,5]dioxacycloundécin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoïque [French] [ACD/IUPAC Name]
Punigluconin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 1448.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 232.1±3.0 kJ/mol
Flash Point: 448.4±27.8 °C
Index of Refraction: 1.791
Molar Refractivity: 178.0±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.47
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 405 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 126.9±3.0 dyne/cm
Molar Volume: 419.7±3.0 cm3

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