ChemSpider 2D Image | Phorbol 13-myristate | C34H54O7

Phorbol 13-myristate

  • Molecular FormulaC34H54O7
  • Average mass574.788 Da
  • Monoisotopic mass574.386963 Da
  • ChemSpider ID18613404

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl myristate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-ylmyristat [German] [ACD/IUPAC Name]
115905-51-6 [RN]
Myristate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9a-yle [French] [ACD/IUPAC Name]
Phorbol 13-myristate
Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester [ACD/Index Name]
phorbol myristate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 210.0±25.0 °C
Index of Refraction: 1.564
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 189966.28
ACD/KOC (pH 5.5): 208954.94
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 189942.30
ACD/KOC (pH 7.4): 208928.55
Polar Surface Area: 124 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 488.1±5.0 cm3

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