Found 1 result

Search term: XTJNGKRAVVVSQD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | klysimplexin L | C30H48O9

klysimplexin L

  • Molecular FormulaC30H48O9
  • Average mass552.697 Da
  • Monoisotopic mass552.329834 Da
  • ChemSpider ID27026016

  • defined stereocentres - 10 of 10 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)-5-Acetoxy-3,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylen-15-oxatricyclo[6.6.1.02,7]pentadecan-4,9-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-Acetoxy-3,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadecane-4,9-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (1S,2R,3S,4R,4aR,5R,6R,9S,12R,12aS)-3-(acetyloxy)tetradecahydro-1,9-dihydroxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecene-2,6-diyl ester [ACD/Index Name]
Dibutanoate de (1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acétoxy-3,12-dihydroxy-6-isopropyl-3,9-diméthyl-13-méthylène-15-oxatricyclo[6.6.1.02,7]pentadécane-4,9-diyle [French] [ACD/IUPAC Name]
klysimplexin L

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.0±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: 187.9±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1596.34
ACD/KOC (pH 5.5): 6829.60
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1596.34
ACD/KOC (pH 7.4): 6829.58
Polar Surface Area: 129 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 473.2±5.0 cm3

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