ChemSpider 2D Image | Resiniferatoxin | C37H40O9

Resiniferatoxin

  • Molecular FormulaC37H40O9
  • Average mass628.708 Da
  • Monoisotopic mass628.267212 Da
  • ChemSpider ID4642871
  • 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 [(1R,2R,6R,10S,11R,13R,15R,17R)-13-benzyl-6-hydroxy-15-isopropényl-4,17-diméthyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéca-3,8-dién- 8-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13R,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-methoxyphenyl )acetate [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13R,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl-(4-hydroxy-3-methoxyphenyl )acetat [German] [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
57444-62-9 [RN]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(2R,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazulen o[4',5':5,6]benzo[1,2-d]-1,3-dioxol-5-yl]methyl ester [ACD/Index Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxol-5-yl]methyl ester
Resiniferatoxin [Wiki]
((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN 2811 [DBID]
UN2811 [DBID]
ZINC04262463 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ion Channels Tocris Bioscience 1137
      Potent analog of capsaicin that is an agonist at vanilloid receptors (Ki = 43 pM). Like capsaicin, it acts as a selective modulator of primary afferent neurons. Also available as part of the Vanilloid TRPV1 Receptor Tocriset?. Tocris Bioscience 1137
      Potent analog of capsaicin that is an agonist at vanilloid receptors (Ki = 43 pM). Like capsaicin, it acts as a selective modulator of primary afferent neurons. Also available as part of the Vanilloid TRPV1 Receptor Tocriset™. Tocris Bioscience 1137
      Potent vanilloid receptor agonist Tocris Bioscience 1137
      Transient Receptor Potential Channels Tocris Bioscience 1137
      TRPV Tocris Bioscience 1137

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

Density: 1.4±0.1 g/cm3
Boiling Point: 768.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.4±3.0 kJ/mol
Flash Point: 240.3±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 167.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7101.08
ACD/KOC (pH 5.5): 19877.57
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7075.74
ACD/KOC (pH 7.4): 19806.63
Polar Surface Area: 121 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 464.0±5.0 cm3

Click to predict properties on the Chemicalize site






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