ChemSpider 2D Image | (1alpha,3alpha,5xi,6alpha,9xi,10xi,14alpha,16beta,17S)-8-Ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,13,14-triol | C27H45NO8

(1α,3α,5ξ,6α,9ξ,10ξ,14α,16β,17S)-8-Ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,13,14-triol

  • Molecular FormulaC27H45NO8
  • Average mass511.648 Da
  • Monoisotopic mass511.314514 Da
  • ChemSpider ID30810345

  • defined stereocentres - 9 of 14 defined stereocentres

More details:

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

(1α,3α,5ξ,6α,9ξ,10ξ,14α,16β,17S)-8-Ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-3,13,14-triol [German] [ACD/IUPAC Name]
(1α,3α,5ξ,6α,9ξ,10ξ,14α,16β,17S)-8-Ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,13,14-triol [ACD/IUPAC Name]
(1α,3α,5ξ,6α,9ξ,10ξ,14α,16β,17S)-8-Éthoxy-20-éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitane-3,13,14-triol [French] [ACD/IUPAC Name]
Aconitane-3,13,14-triol, 8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,5ξ,6α,9ξ,10ξ,14α,16β,17S)- [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: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 313.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.92
Polar Surface Area: 110 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 394.0±5.0 cm3

Click to predict properties on the Chemicalize site


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