ChemSpider 2D Image | (16beta)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate | C32H45NO10

(16β)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate

  • Molecular FormulaC32H45NO10
  • Average mass603.700 Da
  • Monoisotopic mass603.304321 Da
  • ChemSpider ID4514873

  • defined stereocentres - 7 of 15 defined stereocentres

More details:

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

(16β)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate [ACD/IUPAC Name]
(16β)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-benzoate, (16β)- [ACD/Index Name]
Benzoate de (16β)-20-éthyl-3,8,13,15-tétrahydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-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: 711.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 384.0±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 153.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 48.24
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.66
ACD/KOC (pH 7.4): 187.34
Polar Surface Area: 147 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 430.7±5.0 cm3

Click to predict properties on the Chemicalize site


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