ChemSpider 2D Image | (1alpha,4beta,6beta,14alpha,16beta)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-7,8,14-triol | C25H41NO7

(1α,4β,6β,14α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-7,8,14-triol

  • Molecular FormulaC25H41NO7
  • Average mass467.595 Da
  • Monoisotopic mass467.288300 Da
  • ChemSpider ID58817342

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,4β,6β,14α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-7,8,14-triol [German] [ACD/IUPAC Name]
(1α,4β,6β,14α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-7,8,14-triol [ACD/IUPAC Name]
(1α,4β,6β,14α,16β)-20-Éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitane-7,8,14-triol [French] [ACD/IUPAC Name]
Aconitane-7,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,4β,6β,14α,16β)- [ACD/Index Name]
5140-42-1 [RN]
Browniine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 302.1±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: -0.07
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 71.26
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

Click to predict properties on the Chemicalize site


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