Found 30 results

Search term: MF = 'C_{28}H_{44}O_{9}'
ChemSpider 2D Image | klysimplexin N | C28H44O9

klysimplexin N

  • Molecular FormulaC28H44O9
  • Average mass524.644 Da
  • Monoisotopic mass524.298523 Da
  • ChemSpider ID27026021

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-Diacetoxy-3,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylen-15-oxatricyclo[6.6.1.02,7]pentadec-9-ylbutyrat [German] [ACD/IUPAC Name]
(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-Diacetoxy-3,12-dihydroxy-6-isopropyl-3,9-dimethyl-13-methylene-15-oxatricyclo[6.6.1.02,7]pentadec-9-yl butyrate [ACD/IUPAC Name]
Butanoic acid, (1S,2R,3S,4R,4aR,5R,6R,9S,12R,12aS)-2,3-bis(acetyloxy)tetradecahydro-1,9-dihydroxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-5,12-epoxybenzocyclodecen-6-yl ester [ACD/Index Name]
Butyrate de (1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacétoxy-3,12-dihydroxy-6-isopropyl-3,9-diméthyl-13-méthylène-15-oxatricyclo[6.6.1.02,7]pentadéc-9-yle [French] [ACD/IUPAC Name]
klysimplexin N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.9±6.0 kJ/mol
Flash Point: 184.7±23.6 °C
Index of Refraction: 1.526
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 442.20
ACD/KOC (pH 5.5): 2724.81
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 442.20
ACD/KOC (pH 7.4): 2724.81
Polar Surface Area: 129 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 441.1±5.0 cm3

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