ChemSpider 2D Image | (1alpha,3alpha,6alpha,7beta,13alpha,14alpha,15alpha,16beta)-3,8,13,15-Tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C31H43NO10

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

  • Molecular FormulaC31H43NO10
  • Average mass589.674 Da
  • Monoisotopic mass589.288696 Da
  • ChemSpider ID8070404

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1α,3α,6α,7β,13α,14α,15α,16β)-3,8,13,15-Tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,7β,13α,14α,15α,16β)-3,8,13,15-Tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,3α,6α,7β,13α,14α,15α,16β)- [ACD/Index Name]
Benzoate de (1α,3α,6α,7β,13α,14α,15α,16β)-3,8,13,15-tétrahydroxy-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: 703.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 379.1±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 37.29
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 115.32
Polar Surface Area: 147 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 414.7±5.0 cm3

Click to predict properties on the Chemicalize site


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