ChemSpider 2D Image | simplexin E | C33H52O11

simplexin E

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID24618341

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

5-Acetoxy-11-(acryloyloxy)-6,10-dihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecan-4,14-diyl-dibutanoat [German] [ACD/IUPAC Name]
5-Acetoxy-11-(acryloyloxy)-6,10-dihydroxy-3-isopropyl-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadecane-4,14-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, 3-(acetyloxy)tetradecahydro-4,7-dihydroxy-4,7,11-trimethyl-1-(1-methylethyl)-8-[(1-oxo-2-propen-1-yl)oxy]-5,12-epoxybenzocyclodecene-2,11-diyl ester [ACD/Index Name]
Dibutanoate de 5-acétoxy-11-(acryloyloxy)-6,10-dihydroxy-3-isopropyl-6,10,14-triméthyl-15-oxatricyclo[6.6.1.02,7]pentadécane-4,14-diyle [French] [ACD/IUPAC Name]
simplexin E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 196.7±25.0 °C
Index of Refraction: 1.524
Molar Refractivity: 160.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2315.02
ACD/KOC (pH 5.5): 8911.38
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2315.02
ACD/KOC (pH 7.4): 8911.35
Polar Surface Area: 155 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 524.6±5.0 cm3

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