ChemSpider 2D Image | klysimplexin F | C26H44O8

klysimplexin F

  • Molecular FormulaC26H44O8
  • Average mass484.623 Da
  • Monoisotopic mass484.303619 Da
  • ChemSpider ID27024241

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2S,3R,5R,6R,7R,8R,9R,12S,13S)-3-Acetoxy-5,12,13-trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
(1R,2S,3R,5R,6R,7R,8R,9R,12S,13S)-3-Acetoxy-5,12,13-trihydroxy-6-isopropyl-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, (1R,3R,4R,4aR,5R,6R,9S,10S,12R,12aS)-1-(acetyloxy)tetradecahydro-3,9,10-trihydroxy-1,6,10-trimethyl-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2S,3R,5R,6R,7R,8R,9R,12S,13S)-3-acétoxy-5,12,13-trihydroxy-6-isopropyl-3,9,13-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
klysimplexin F

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 176.2±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.43
ACD/KOC (pH 5.5): 1041.88
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.43
ACD/KOC (pH 7.4): 1041.88
Polar Surface Area: 123 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 408.1±5.0 cm3

Click to predict properties on the Chemicalize site


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