ChemSpider 2D Image | thonningianin B | C35H30O17

thonningianin B

  • Molecular FormulaC35H30O17
  • Average mass722.602 Da
  • Monoisotopic mass722.148315 Da
  • ChemSpider ID8276929

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(11aR,13S,14R,15R,15aS)-13-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dion [German] [ACD/IUPAC Name]
(11aR,13S,14R,15R,15aS)-13-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione [ACD/IUPAC Name]
(11aR,13S,14R,15R,15aS)-13-[3,5-Dihydroxy-4-(3-phénylpropanoyl)phénoxy]-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundécine-9,17-dione [French] [ACD/IUPAC Name]
Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dione, 13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-11,11a,13,14,15,15a-hexahydro-2,3,4,5,6,7,14,15-octahydroxy-, (11aR,13S,14R,15R,15aS)- [ACD/Index Name]
thonningianin B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1239.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.4±3.0 kJ/mol
Flash Point: 391.9±27.8 °C
Index of Refraction: 1.731
Molar Refractivity: 172.9±0.3 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 423.22
ACD/KOC (pH 5.5): 2619.98
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 42.54
ACD/KOC (pH 7.4): 263.37
Polar Surface Area: 290 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 93.3±3.0 dyne/cm
Molar Volume: 432.5±3.0 cm3

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