ChemSpider 2D Image | klysimplexin H | C30H48O9

klysimplexin H

  • Molecular FormulaC30H48O9
  • Average mass552.697 Da
  • Monoisotopic mass552.329834 Da
  • ChemSpider ID27024242

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-Acetoxy-6,11-dihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4,14-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-Acetoxy-6,11-dihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-9-ene-4,14-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1R,2S,3R,4S,4aS,5R,6Z,8S,11R,12R,12aR)-3-(acetyloxy)-1,2,3,4,4a,5,8,9,10,11,12,12a-dodecahydro-4,8-dihydroxy-4,7,11-trimethyl-1-(1-methylethyl)-5,12-epoxybenzocyclodecene-2,11-diyl est er [ACD/Index Name]
Dibutanoate de (1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-acétoxy-6,11-dihydroxy-3-isopropyl-6,10,14-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadéc-9-ène-4,14-diyle [French] [ACD/IUPAC Name]
klysimplexin H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 187.7±25.0 °C
Index of Refraction: 1.526
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1755.84
ACD/KOC (pH 5.5): 7311.39
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1755.84
ACD/KOC (pH 7.4): 7311.38
Polar Surface Area: 129 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 471.3±5.0 cm3

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