ChemSpider 2D Image | (1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-6-(3-Furyl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0~2,11~.0~5,10~.0~13,18~]nonadec-14-yl 2-methylpropanoate | C31H42O9

(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-6-(3-Furyl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-14-yl 2-methylpropanoate

  • Molecular FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID32674593

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-6-(3-Furyl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-14-yl 2-methylpropanoate [ACD/IUPAC Name]
(1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-6-(3-Furyl)-18-hydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-14-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1R,2S,5R,6R,10S,11R,13S,14R,15R,18R,19S)-6-(3-furyl)-18-hydroxy-19-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadéc-14- 
yle [French] [ACD/IUPAC Name]
3,12-Methano-2H,6H-naphtho[2,1-b:6,5-c']dipyran-4-acetic acid, 7-(3-furanyl)tetradecahydro-12a-hydroxy-3,4a,6a-trimethyl-13-(2-methyl-1-oxopropoxy)-9-oxo-, methyl ester, (3R,4S,4aR,4bS,6aR,7R,10aS,10b R,12S,12aR,13R)- [ACD/Index Name]
granatumin S

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 339.26
ACD/KOC (pH 5.5): 2254.03
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 339.25
ACD/KOC (pH 7.4): 2253.94
Polar Surface Area: 122 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 436.1±5.0 cm3

Click to predict properties on the Chemicalize site


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