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Search term: BQJRUJTZSGYBEZ-YVQNUNKESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4.beta.-Phorbol 12,13-dibutyrate | C28H40O8

4β-Phorbol 12,13-dibutyrate

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID34645

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4β-Phorbol 12,13-dibutyrate
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-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-9,9a-diyl-dibutanoat [German] [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-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]azulene-9,9a-diyl dibutanoate [ACD/IUPAC Name]
37558-16-0 [RN]
4-β-Phorbol 12,13-dibutyrate
6551234 [Beilstein]
Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester [ACD/Index Name]
Dibutanoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-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]azulène-9,9a-diyle [French] [ACD/IUPAC Name]
EK7767000
MFCD00036783
More...

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

67MX82CL58 [DBID]
AIDS001978 [DBID]
AIDS-001978 [DBID]
C03634 [DBID]
CHEBI:17598 [DBID]
nchembio.2007.42-comp1 [DBID]
NSC 622507 [DBID]
UNII:67MX82CL58 [DBID]
UNII-67MX82CL58 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 4153
      Kinases Tocris Bioscience 4153
      Protein Kinase C Tocris Bioscience 4153
      Protein kinase C activator Tocris Bioscience 4153
      Protein kinase C activator. Induces contraction of vascular smooth muscle and inhibits MLC phosphatase (MLCP) in vascular smooth muscle. Activity does not alter intracellular Ca2+ concentration. Also inhibits the activity of Na+,K+ ATPase in OK cells. Tocris Bioscience 4153
      Protein kinase C activator. Induces contraction of vascular smooth muscle and inhibits MLC phosphatase (MLCP) in vascular smooth muscle. Activity does not alter intracellular Ca2+ concentration. Also inhibits the activity of Na+,K+ ATPase in OK cells. Tocris Bioscience 4153

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.9±6.0 kJ/mol
Flash Point: 199.3±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 438.89
ACD/KOC (pH 5.5): 2710.22
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 438.82
ACD/KOC (pH 7.4): 2709.78
Polar Surface Area: 130 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 397.2±5.0 cm3

Click to predict properties on the Chemicalize site


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