ChemSpider 2D Image | junceellolide J | C26H36O11

junceellolide J

  • Molecular FormulaC26H36O11
  • Average mass524.557 Da
  • Monoisotopic mass524.225769 Da
  • ChemSpider ID9866900

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,3bS,4aR,7S,7aR,8S,11S,11aS,12S,12aR)-12a-Hydroxy-1,4a,7a-trimethyl-2-oxotetradecahydro-2H-spiro[benzo[4,5]oxireno[9,10]cyclodeca[1,2-b]furan-11,2'-oxirane]-7,8,12-triyl triacetate [ACD/IUPAC Name]
junceellolide J
Spiro[benz[4,5]oxireno[9,10]cyclodeca[1,2-b]furan-11(2H),2'-oxiran]-2-one, 7,8,12-tris(acetyloxy)tetradecahydro-12a-hydroxy-1,4a,7a-trimethyl-, (1R,3aS,3bS,4aR,7S,7aR,8S,11S,11aS,12S,12aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474060/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 194.3±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.25
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.25
Polar Surface Area: 150 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 387.3±5.0 cm3

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