ChemSpider 2D Image | (6alpha,14alpha,16beta,17S)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C30H41NO7

(6α,14α,16β,17S)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC30H41NO7
  • Average mass527.649 Da
  • Monoisotopic mass527.288330 Da
  • ChemSpider ID107562016

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,7β,14α,16β)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,6α,7β,14α,16β)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
(6α,14α,16β,17S)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(6α,14α,16β,17S)-20-Ethyl-1,6,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-benzoate, (1α,6α,7β,14α,16β)- [ACD/Index Name]
Aconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, 14-benzoate, (6α,14α,16β,17S)- [ACD/Index Name]
Benzoate de (1α,6α,7β,14α,16β)-20-éthyl-1,6,8-trihydroxy-16-méthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoate de (6α,14α,16β,17S)-20-éthyl-1,6,8-trihydroxy-16-méthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-Ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 359.0±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 67.99
Polar Surface Area: 109 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 388.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement