ChemSpider 2D Image | [(1alpha,6beta,7beta,14alpha,16beta)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl](6-~3~H)benzoate | C37H49TN2O10

[(1α,6β,7β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl](6-3H)benzoate

  • Molecular FormulaC37H49TN2O10
  • Average mass684.808 Da
  • Monoisotopic mass684.354797 Da
  • ChemSpider ID28523116

  • defined stereocentres - 14 of 14 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

[(1α,6β,7β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl](6-3H)benzoate [ACD/IUPAC Name]
Benzoic-2-t acid, 6-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]-, [(1α,6β,7β,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
[(1α,6β,7β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl](6-3H)benzoat [German] [ACD/IUPAC Name]
2-[(3S)-3-Méthyl-2,5-dioxo-1-pyrrolidinyl](6-3H)benzoate de [(1α,6β,7β,14α,16β)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2094019/

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

Density:
Boiling Point: 804.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 440.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 102.72
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.83
ACD/KOC (pH 7.4): 313.97
Polar Surface Area: 144 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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