ChemSpider 2D Image | 5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-4-yl palmitate | C36H58O6

5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl palmitate

  • Molecular FormulaC36H58O6
  • Average mass586.842 Da
  • Monoisotopic mass586.423340 Da
  • ChemSpider ID540659

More details:

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

5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl palmitate [ACD/IUPAC Name]
5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-ylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester [ACD/Index Name]
Palmitate de 5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
52557-26-3 [RN]
Hexadecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-6-yl ester, [1aR-(1aα,2α,5β,5aβ,6β,8aα,9α,10aα)]-
Ingenol 3-palmitate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 670.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 198.9±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 166.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 10.33
ACD/LogD (pH 5.5): 10.09
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7336848.00
ACD/LogD (pH 7.4): 10.09
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7336300.00
Polar Surface Area: 104 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 523.2±5.0 cm3

Click to predict properties on the Chemicalize site


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