ChemSpider 2D Image | phorbol myristate acetate | C36H56O8

phorbol myristate acetate

  • Molecular FormulaC36H56O8
  • Average mass616.825 Da
  • Monoisotopic mass616.397522 Da
  • ChemSpider ID19957769

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aR,7bS,8R,9R,9aS)-9a-Acetoxy-4a,9-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,8,9,9a-decahydro-7bH-cyclopropa[3,4]benzo[1,2-e]azulen-7b-yl myristate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aR,7bS,8R,9R,9aS)-9a-Acetoxy-4a,9-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,8,9,9a-decahydro-7bH-cyclopropa[3,4]benzo[1,2-e]azulen-7b-ylmyristat [German] [ACD/IUPAC Name]
Myristate de (1aR,1bS,4aR,7aR,7bS,8R,9R,9aS)-9a-acétoxy-4a,9-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,8,9,9a-décahydro-7bH-cyclopropa[3,4]benzo[1,2-e]azulén-7b-yle [French] [ACD/IUPAC Name]
phorbol myristate acetate
Tetradecanoic acid, (1aR,1bS,4aR,7aR,7bS,8R,9R,9aS)-9a-(acetyloxy)-1,1a,1b,4,4a,5,7a,8,9,9a-decahydro-4a,9-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-7bH-cyclopropa[3,4]benz[1,2-e]azulen-7b -yl ester [ACD/Index Name]
tetradecanoic acid, (1aR,1bS,4aR,7aR,7bS,8R,9R,9aS)-9a-(acetyloxy)-1,1a,1b,4,4a,5,7a,8,9,9a-decahydro-4a,9-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-7bH-cyclopropa[3,4]benz[1,2-e]azulen-7b-yl ester
16561-29-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 686.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±6.0 kJ/mol
Flash Point: 203.7±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 168.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 337424.63
ACD/KOC (pH 5.5): 315240.47
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 337346.84
ACD/KOC (pH 7.4): 315167.78
Polar Surface Area: 130 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 525.7±5.0 cm3

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