ChemSpider 2D Image | junceellolide E | C27H38O9

junceellolide E

  • Molecular FormulaC27H38O9
  • Average mass506.585 Da
  • Monoisotopic mass506.251587 Da
  • ChemSpider ID10478307

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,4Z,8R,8aR,9S,12aS,13R,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a-trimethyl-12-methylen-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-ylpropionat [German] [ACD/IUPAC Name]
(1R,3aS,4Z,8R,8aR,9S,12aS,13R,13aS)-9,13-Diacetoxy-13a-hydroxy-1,5,8a-trimethyl-12-methylene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl propionate [ACD/IUPAC Name]
Benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 9,13-bis(acetyloxy)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-12-methylene-8-(1-oxopropoxy)-, (1R,3aS,4Z,8R,8aR,9S,12aS,13R, 13aS)- [ACD/Index Name]
junceellolide E
Propionate de (1R,3aS,4Z,8R,8aR,9S,12aS,13R,13aS)-9,13-diacétoxy-13a-hydroxy-1,5,8a-triméthyl-12-méthylène-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tétradécahydrobenzo[4,5]cyclodéca[1,2-b]furan-8-y le [French] [ACD/IUPAC Name]
(1R,3aS,4Z,8R,8aR,9S,12aS,13R,13aS)-9,13-bis(acetyloxy)-13a-hydroxy-1,5,8a-trimethyl-12-methylidene-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl propanoate
benzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one, 9,13-bis(acetyloxy)-3a,6,7,8,8a,9,10,11,12,12a,13,13a-dodecahydro-13a-hydroxy-1,5,8a-trimethyl-12-methylene-8-(1-oxopropoxy)-, (1R,3aS,4Z,8R,8aR,9S,12aS,13R,13aS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487990/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 179.1±23.6 °C
Index of Refraction: 1.533
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.54
ACD/KOC (pH 5.5): 2032.20
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 293.53
ACD/KOC (pH 7.4): 2032.08
Polar Surface Area: 125 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 415.9±5.0 cm3

Click to predict properties on the Chemicalize site


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