ChemSpider 2D Image | [(1S,4S,5R,6R,9R,10R,12R,14R)-4-(Benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-7-yl]methyl benzoate | C34H36O7

[(1S,4S,5R,6R,9R,10R,12R,14R)-4-(Benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl benzoate

  • Molecular FormulaC34H36O7
  • Average mass556.645 Da
  • Monoisotopic mass556.246094 Da
  • ChemSpider ID29361642

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(1S,4S,5R,6R,9R,10R,12R,14R)-4-(Benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,4S,5R,6R,9R,10R,12R,14R)-4-(Benzoyloxy)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-7-yl]methyl-benzoat [German] [ACD/IUPAC Name]
1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 6-(benzoyloxy)-4-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9-tetramethyl-, (1aR,2R,5R,5aR,6S,8aS,9R,10aR)- [ACD/Index Name]
Benzoate de [(1S,4S,5R,6R,9R,10R,12R,14R)-4-(benzoyloxy)-5,6-dihydroxy-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-7-yl]méthyle [French] [ACD/IUPAC Name]
59086-90-7 [RN]
Ingenol 3,20-dibenzoate
INGENOL3,20-DIBENZOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 221.6±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 274286.09
ACD/KOC (pH 5.5): 271794.59
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 274264.44
ACD/KOC (pH 7.4): 271773.13
Polar Surface Area: 110 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 420.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement