ChemSpider 2D Image | granatumin N | C29H36O9

granatumin N

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID32033754
  • defined stereocentres - 9 of 9 defined stereocentres


More details:



Featured data source



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

[(1R,2S,5R,6R,13S,14R,15R,18R,19S)-14-Acétoxy-6-(3-furyl)-18-hydroxy-1,5,15-triméthyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadéc-10-én-19-yl]acétate de méthyle [French] [ACD/IUPAC Name]
3,12-Methano-2H,6H-naphtho[2,1-b:6,5-c']dipyran-4-acetic acid, 13-(acetyloxy)-7-(3-furanyl)-3,4,4a,4b,5,6a,7,9,10,11,12,12a-dodecahydro-12a-hydroxy-3,4a,6a-trimethyl-9-oxo-, methyl ester, (3R,4S,4aR,4 bS,6aR,7R,12S,12aR,13R)- [ACD/Index Name]
granatumin N
Methyl [(1R,2S,5R,6R,13S,14R,15R,18R,19S)-14-acetoxy-6-(3-furyl)-18-hydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-19-yl]acetate [ACD/IUPAC Name]
Methyl-[(1R,2S,5R,6R,13S,14R,15R,18R,19S)-14-acetoxy-6-(3-furyl)-18-hydroxy-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.02,11.05,10.013,18]nonadec-10-en-19-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.7±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.53
ACD/KOC (pH 5.5): 1371.83
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.52
ACD/KOC (pH 7.4): 1371.77
Polar Surface Area: 122 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 395.2±5.0 cm3

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