ChemSpider 2D Image | (1alpha,5alpha,6alpha,7beta,9alpha,14beta,16beta)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol | C25H41NO7

(1α,5α,6α,7β,9α,14β,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID114814971

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,5α,6α,7β,9α,14β,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitan-7,8-diol [German] [ACD/IUPAC Name]
(1α,5α,6α,7β,9α,14β,16β)-20-Ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol [ACD/IUPAC Name]
(1α,5α,6α,7β,9α,14β,16β)-20-Éthyl-4-(hydroxyméthyl)-1,6,14,16-tétraméthoxyaconitane-7,8-diol [French] [ACD/IUPAC Name]
Aconitane-7,8-diol, 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxy-, (1α,5α,6α,7β,9α,14β,16β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.04
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.36
ACD/KOC (pH 7.4): 62.96
Polar Surface Area: 101 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 355.3±5.0 cm3

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