ChemSpider 2D Image | klysimplexin O | C30H48O11

klysimplexin O

  • Molecular FormulaC30H48O11
  • Average mass584.695 Da
  • Monoisotopic mass584.319641 Da
  • ChemSpider ID27026022

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 189.0±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 146.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.51
ACD/KOC (pH 5.5): 1896.39
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.51
ACD/KOC (pH 7.4): 1896.38
Polar Surface Area: 155 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 481.2±5.0 cm3

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