ChemSpider 2D Image | 8-O-Ethylyunaconitine | C31H43NO9

8-O-Ethylyunaconitine

  • Molecular FormulaC31H43NO9
  • Average mass573.674 Da
  • Monoisotopic mass573.293762 Da
  • ChemSpider ID30783480

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1α,3α,6α,14α,16β,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,16β,17S)-3,13-Dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
110011-77-3 [RN]
4-Méthoxybenzoate de (1α,3α,6α,14α,16β,17S)-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
8-O-Ethylyunaconitine
Benzoic acid, 4-methoxy-, (1α,3α,6α,14α,16β,17S)-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
[110011-77-3] [RN]
MFCD22125021

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.5±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 88.01
Polar Surface Area: 125 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 426.5±5.0 cm3

Click to predict properties on the Chemicalize site


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