ChemSpider 2D Image | (1beta,5alpha,11beta,14alpha,16beta)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol | C22H35NO4

(1β,5α,11β,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol

  • Molecular FormulaC22H35NO4
  • Average mass377.518 Da
  • Monoisotopic mass377.256622 Da
  • ChemSpider ID30810176

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1β,5α,11β,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitan-1,8,14-triol [German] [ACD/IUPAC Name]
(1β,5α,11β,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol [ACD/IUPAC Name]
(1β,5α,11β,14α,16β)-20-Éthyl-16-méthoxy-4-méthylaconitane-1,8,14-triol [French] [ACD/IUPAC Name]
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1β,5α,11β,14α,16β)- [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: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 288.5±5.0 cm3

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