ChemSpider 2D Image | Resiniferatoxin | C37H40O9

Resiniferatoxin

  • Molecular FormulaC37H40O9
  • Average mass628.708 Da
  • Monoisotopic mass628.267212 Da
  • ChemSpider ID65321681

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(4-Hydroxy-3-méthoxyphényl)acétate de [(1S,2R,6R,10S,11R,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]
[(1S,2R,6R,10S,11R,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)ace tate [ACD/IUPAC Name]
[(1S,2R,6R,10S,11R,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)ace tat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-methoxy-, [(3aR,3bS,6aR,9aR,9bS,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 [ACD/Index Name]
Resiniferatoxin [Wiki]

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

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


Advertisement