ChemSpider 2D Image | junceellolide L | C26H38O12

junceellolide L

  • Molecular FormulaC26H38O12
  • Average mass542.573 Da
  • Monoisotopic mass542.236328 Da
  • ChemSpider ID9715942

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,4R,5R,8S,8aS,9S,12R,12aS,13S,13aR)-4,5,13a-Trihydroxy-1,5,8a-trimethyl-2-oxotetradecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12,2'-oxirane]-8,9,13-triyl triacetate [ACD/IUPAC Name]
junceellolide L
Spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,9,13-tris(acetyloxy)tetradecahydro-4,5,13a-trihydroxy-1,5,8a-trimethyl-, (1R,3aS,4R,5R,8S,8aS,9S,12R,12aS,13S,13aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515896/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 203.0±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.82
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.08
ACD/KOC (pH 7.4): 58.81
Polar Surface Area: 178 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 394.6±5.0 cm3

Click to predict properties on the Chemicalize site


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