ChemSpider 2D Image | (1alpha,6alpha,14beta,15alpha,16beta,17S)-8,13,15-Trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C31H43NO9

(1α,6α,14β,15α,16β,17S)-8,13,15-Trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

  • Molecular FormulaC31H43NO9
  • Average mass573.674 Da
  • Monoisotopic mass573.293762 Da
  • ChemSpider ID21243510
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

(1α,6α,14β,15α,16β,17S)-8,13,15-Trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,6α,14β,15α,16β,17S)-8,13,15-Trihydroxy-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-, 14-benzoate, (1α,6α,14β,15α,16β,17S)- [ACD/Index Name]
Benzoate de (1α,6α,14β,15α,16β,17S)-8,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
63238-66-4 [RN]
Benzoylhypacoitine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 663.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.1±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 147.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 44.49
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.28
ACD/KOC (pH 7.4): 323.43
Polar Surface Area: 127 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 416.9±5.0 cm3

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