ChemSpider 2D Image | (1alpha,3alpha,6alpha,7beta,14alpha,15alpha,16beta)-8-Acetoxy-3,13,16-trihydroxy-1,6,15-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C33H45NO11

(1α,3α,6α,7β,14α,15α,16β)-8-Acetoxy-3,13,16-trihydroxy-1,6,15-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

  • Molecular FormulaC33H45NO11
  • Average mass631.711 Da
  • Monoisotopic mass631.299255 Da
  • ChemSpider ID31107493

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1α,3α,6α,7β,14α,15α,16β)-8-Acetoxy-3,13,16-trihydroxy-1,6,15-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,7β,14α,15α,16β)-8-Acetoxy-3,13,16-trihydroxy-1,6,15-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,16-pentol, 1,6,15-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,3α,6α,7β,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1α,3α,6α,7β,14α,15α,16β)-8-acétoxy-3,13,16-trihydroxy-1,6,15-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: 695.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 80.11
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 134.69
Polar Surface Area: 153 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 452.2±5.0 cm3

Click to predict properties on the Chemicalize site


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