ChemSpider 2D Image | (1E)-N-[2-({[(1beta,4beta,6beta,14alpha,16beta)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methoxy}carbonyl)phenyl]ethanimidic acid | C34H48N2O9

(1E)-N-[2-({[(1β,4β,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methoxy}carbonyl)phenyl]ethanimidic acid

  • Molecular FormulaC34H48N2O9
  • Average mass628.753 Da
  • Monoisotopic mass628.335999 Da
  • ChemSpider ID58817324

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1E)-N-[2-({[(1β,4β,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methoxy}carbonyl)phenyl]ethanimidic acid [ACD/IUPAC Name]
(1E)-N-[2-({[(1β,4β,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methoxy}carbonyl)phenyl]ethanimidsäure [German] [ACD/IUPAC Name]
Acide (1E)-N-[2-({[(1β,4β,6β,14α,16β)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthoxy}carbonyl)phényl]éthanimidique [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1E)-1-hydroxyethylidene]amino]-, [(1β,4β,6β,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
509-17-1 [RN]
ajacine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 743.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 403.6±35.7 °C
Index of Refraction: 1.661
Molar Refractivity: 159.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 33.76
ACD/KOC (pH 5.5): 279.45
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 97.31
ACD/KOC (pH 7.4): 805.45
Polar Surface Area: 140 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 432.5±7.0 cm3

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