ChemSpider 2D Image | 8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C33H45NO10

8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

  • Molecular FormulaC33H45NO10
  • Average mass615.711 Da
  • Monoisotopic mass615.304321 Da
  • ChemSpider ID21823
  • defined stereocentres - 6 of 14 defined stereocentres


More details:






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

8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate [ACD/Index Name]
Benzoate de 8-acétoxy-13,15-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
6900-87-4 [RN]
71402-59-0 [RN]
ACONITANE-8,13,14,15-TETRAOL, 16,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYL-, 8-A
Aconitane-8,13,14,15-tetraol, 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate benzoate, (1-α,6-α,14-α,15-α,16-β)-
Hypaconitine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 671.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.8±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 157.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 92.47
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.59
ACD/KOC (pH 7.4): 300.81
Polar Surface Area: 133 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 454.4±5.0 cm3

Click to predict properties on the Chemicalize site






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