ChemSpider 2D Image | 12-O-Tetradecanoylphorbol-13-acetate | C36H56O8

12-O-Tetradecanoylphorbol-13-acetate

  • Molecular FormulaC36H56O8
  • Average mass616.825 Da
  • Monoisotopic mass616.397522 Da
  • ChemSpider ID25977
  • 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)-9a-(acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl myristate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-ylmyristat [German] [ACD/IUPAC Name]
12-O-Tetradecanoylphorbol 13-acetate
12-O-Tetradecanoylphorbol-13-acetate [Wiki]
16561-29-8 [RN]
4β,9α,12β,13α,20-Pentahydroxytiglia-1,6-dien-3-one 12-tetradecanoate 13-acetate
4β-Phorbol 12-myristate 13-acetate
Myristate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-9-yle [French] [ACD/IUPAC Name]
NI40JAQ945
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

79346_FLUKA [DBID]
79350_FLUKA [DBID]
AIDS000741 [DBID]
AIDS-000741 [DBID]
Bio1_000300 [DBID]
Bio1_000789 [DBID]
Bio1_001278 [DBID]
Bio2_000352 [DBID]
Bio2_000832 [DBID]
BRN 2407201 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-201494
      H315 Biosynth W-201494
      Warning Biosynth W-201494
    • Chemical Class:

      A phorbol ester that is phorbol in which the hydroxy groups at the cyclopropane ring juction (position 13) and the adjacent carbon (position 12) have been converted to the corresponding acetate and my ristate esters. ChEBI CHEBI:37537
    • Therapeutical Effect:

      tumor promoter, PKC activator Microsource [00330004]
    • Compound Source:

      Euphorbia spp Microsource [00330004]
    • Bio Activity:

      Enzymes Tocris Bioscience 1201
      Extensively used phorbol ester activator of protein kinase C; tumor promoter. Binds to PKC with a Ki value of 2.6 nM as measured by displacement of [3H]phorbol 12,13-dibutyrate binding in rat cortex s ynaptosomal membranes. Tocris Bioscience 1201
      Extensively used phorbol ester activator of protein kinase C; tumor promoter. Binds to PKC with a Ki value of 2.6 nM as measured by displacement of [3H]phorbol 12,13-dibutyrate binding in rat cortex synaptosomal membranes. Tocris Bioscience 1201
      Kinases Tocris Bioscience 1201
      Protein Kinase C Tocris Bioscience 1201
      Protein kinase C activator Tocris Bioscience 1201

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 698.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.9±6.0 kJ/mol
Flash Point: 208.1±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: 7.71
ACD/LogD (pH 5.5): 8.08
ACD/BCF (pH 5.5): 818267.31
ACD/KOC (pH 5.5): 594318.50
ACD/LogD (pH 7.4): 8.08
ACD/BCF (pH 7.4): 818149.63
ACD/KOC (pH 7.4): 594233.00
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

Click to predict properties on the Chemicalize site





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