ChemSpider 2D Image | PPAHV | C39H44O11

PPAHV

  • Molecular FormulaC39H44O11
  • Average mass688.760 Da
  • Monoisotopic mass688.288391 Da
  • ChemSpider ID2299999

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4-Hydroxy-3-méthoxyphényl)acétate de [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-9-(2-phénylacétoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]be nzo[1,2-e]azulén-3-yl]méthyle [French] [ACD/IUPAC Name]
[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl 4-hydroxy-3-methoxybenzeneacetate
[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydrox y-3-methoxyphenyl)acetate [ACD/IUPAC Name]
[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-(2-phenylacetoxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl-(4-hydrox y-3-methoxyphenyl)acetat [German] [ACD/IUPAC Name]
{(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(phenylacetyl)oxy]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl}methyl (4-hydroxy-3-methoxyphenyl)acetate
175796-50-6 [RN]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(2-phenylacetyl)oxy]-1H-cyclo propa[3,4]benz[1,2-e]azulen-3-yl]methyl ester [ACD/Index Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9-[(2-phenylacetyl)oxy]-1H-cyclopropa[3,4]benz[1,2-e]azulen-3-yl]methyl ester
MFCD06411584
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Channels Tocris Bioscience 1466
      Non-pungent vanilloid receptor agonist Tocris Bioscience 1466
      Non-pungent vanilloid TRPV1 (VR1) receptor agonist (Ki = 3.1 ?M) that displays non-cooperative binding. Induces apoptosis via a non-VR1 mechanism in Jurkat cells and causes vasoconstriction in vivo. Tocris Bioscience 1466
      Non-pungent vanilloid TRPV1 (VR1) receptor agonist (Ki = 3.1 muM) that displays non-cooperative binding. Induces apoptosis via a non-VR1 mechanism in Jurkat cells and causes vasoconstriction in vivo. Tocris Bioscience 1466
      Transient Receptor Potential Channels Tocris Bioscience 1466
      TRPV Tocris Bioscience 1466

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 241.1±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 179.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2506.62
ACD/KOC (pH 5.5): 9433.16
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2497.30
ACD/KOC (pH 7.4): 9398.11
Polar Surface Area: 166 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 504.9±5.0 cm3

Click to predict properties on the Chemicalize site


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