ChemSpider 2D Image | Resiniferatoxin | C37H40O9

Resiniferatoxin

  • Molecular FormulaC37H40O9
  • Average mass628.708 Da
  • Monoisotopic mass628.267212 Da
  • ChemSpider ID21171607
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3-Hydroxy-5-méthoxyphényl)acétate de [(1R,2R,6R,11R,13S,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,11R,13S,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 (3-hydroxy-5-methoxyphenyl)ace tate [ACD/IUPAC Name]
[(1R,2R,6R,11R,13S,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-(3-hydroxy-5-methoxyphenyl)ace tat [German] [ACD/IUPAC Name]
5371150
Benzeneacetic acid, 3-hydroxy-5-methoxy-, [(2S,3aR,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 [ACD/Index Name]
CY1633700
MFCD00135927
Resiniferatoxin [Wiki]

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

R8756_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 782.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 245.4±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: 6.03
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12710.68
ACD/KOC (pH 5.5): 30153.30
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12569.58
ACD/KOC (pH 7.4): 29818.57
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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