ChemSpider 2D Image | (1beta,4beta,6beta,7beta,11beta,14alpha,15beta,16beta)-8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C33H45NO10

(1β,4β,6β,7β,11β,14α,15β,16β)-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 ID78429515

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1β,4β,6β,7β,11β,14α,15β,16β)-8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1β,4β,6β,7β,11β,14α,15β,16β)-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, (1β,4β,6β,7β,11β,14α,15β,16β)- [ACD/Index Name]
Benzoate de (1β,4β,6β,7β,11β,14α,15β,16β)-8-acétoxy-13,15-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]

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

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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