ChemSpider 2D Image | gemmacolide E | C26H33ClO12

gemmacolide E

  • Molecular FormulaC26H33ClO12
  • Average mass572.986 Da
  • Monoisotopic mass572.166077 Da
  • ChemSpider ID10473002
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,3aR,4S,6Z,8S,8aR,9R,10R,11R,12R,12aS,13S,13aR)-4-Chloro-9,11,13a-trihydroxy-1,8a-dimethyl-5-methylene-2-oxo-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-2H-spiro[benzo[4,5]cyclodeca[1,2-b]furan-12 ,2'-oxirane]-8,10,13-triyl triacetate [ACD/IUPAC Name]
gemmacolide E
Spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-2-one, 8,10,13-tris(acetyloxy)-4-chloro-1,3a,4,5,8,8a,9,10,11,12a,13,13a-dodecahydro-9,11,13a-trihydroxy-1,8a-dimethyl-5-methylene-, (1R,3aR,4S, 6Z,8S,8aR,9R,10R,11R,12R,12aS,13S,13aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 670.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 359.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.35
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.51
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.51
Polar Surface Area: 178 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 395.0±5.0 cm3

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