ChemSpider 2D Image | junceellolide K | C26H36O10

junceellolide K

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID8967064

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3aS,4Z,8S,8aS,9S,12R,12aS,13S,13aS)-13a-Hydroxy-1,5,8a-trimethyl-2-oxo-1,3a,6,7,8,8a,9,10,11,12a,13,13a-dodecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-8,9,13-triyl triacetate [ACD/IUPAC Name]
junceellolide K
Spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,9,13-tris(acetyloxy)-1,3a,6,7,8,8a,9,10,11,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-, (1R,3aS,4Z,8S,8aS,9S,12R,12aS,13S,13aS )- [ACD/Index Name]
spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,9,13-tris(acetyloxy)-1,3a,6,7,8,8a,9,10,11,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-, (1R,3aS,4Z,8S,8aS,9S,12R,12aS,13S,13aS)-
(-)-11α,20α-Epoxy-4-deacetoxyjunceellolide D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455351/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.9±6.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.01
ACD/KOC (pH 5.5): 338.59
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.01
ACD/KOC (pH 7.4): 338.57
Polar Surface Area: 138 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 392.3±5.0 cm3

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