ChemSpider 2D Image | ACONINE | C25H41NO9

ACONINE

  • Molecular FormulaC25H41NO9
  • Average mass499.594 Da
  • Monoisotopic mass499.278137 Da
  • ChemSpider ID22875227

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1α,3α,6α,14α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-3,8,13,14,15-pentol [German] [ACD/IUPAC Name]
(1α,3α,6α,14α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol [ACD/IUPAC Name]
(1α,3α,6α,14α,16β)-20-Éthyl-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitane-3,8,13,14,15-pentol [French] [ACD/IUPAC Name]
509-20-6 [RN]
ACONINE
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,16β)- [ACD/Index Name]
GNS9EEX31X
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
Jesaconine
MFCD01673464
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 626.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.2±6.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.63
Polar Surface Area: 141 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 351.0±5.0 cm3

Click to predict properties on the Chemicalize site


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