ChemSpider 2D Image | [(1alpha,6beta,7beta,14alpha,16beta,17xi)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxy-19-oxoaconitan-4-yl]methyl acetate | C27H41NO9

[(1α,6β,7β,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxy-19-oxoaconitan-4-yl]methyl acetate

  • Molecular FormulaC27H41NO9
  • Average mass523.616 Da
  • Monoisotopic mass523.278137 Da
  • ChemSpider ID9595987

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1α,6β,7β,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxy-19-oxoaconitan-4-yl]methyl acetate [ACD/IUPAC Name]
[(1α,6β,7β,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxy-19-oxoaconitan-4-yl]methyl-acetat [German] [ACD/IUPAC Name]
Acétate de [(1α,6β,7β,14α,16β,17ξ)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxy-19-oxoaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Aconitan-19-one, 4-[(acetyloxy)methyl]-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxy-, (1α,6β,7β,14α,16β,17ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.8±6.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.65
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.64
Polar Surface Area: 124 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 389.8±5.0 cm3

Click to predict properties on the Chemicalize site


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