ChemSpider 2D Image | [(1alpha,5xi,6beta,7beta,9xi,10alpha,14alpha,16beta,17xi)-20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl]methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzoate | C37H50N2O10

[(1α,5ξ,6β,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl]methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzoate

  • Molecular FormulaC37H50N2O10
  • Average mass682.800 Da
  • Monoisotopic mass682.346558 Da
  • ChemSpider ID9204000

  • defined stereocentres - 9 of 13 defined stereocentres

More details:

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

[(1α,5ξ,6β,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl]methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzoate [ACD/IUPAC Name]
[(1α,5ξ,6β,7β,9ξ,10α,14α,16β,17ξ)-20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl]methyl-2-(2,5-dioxo-1-pyrrolidinyl)benzoat [German] [ACD/IUPAC Name]
2-(2,5-Dioxo-1-pyrrolidinyl)benzoate de [(1α,5ξ,6β,7β,9ξ,10α,14α,16β,17ξ)-20-éthyl-7-hydroxy-1,6,8,14,16-pentaméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(2,5-dioxo-1-pyrrolidinyl)-, [(1α,5ξ,6β,7β,9ξ,10α,14α,16β,17ξ)-20-ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl]methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.4±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 175.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 10.45
ACD/KOC (pH 5.5): 151.60
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.47
ACD/KOC (pH 7.4): 311.40
Polar Surface Area: 133 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 504.4±5.0 cm3

Click to predict properties on the Chemicalize site


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