ChemSpider 2D Image | (1alpha,3alpha,6alpha,7beta,14alpha,16beta)-8-Ethoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate | C36H53NO11

(1α,3α,6α,7β,14α,16β)-8-Ethoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID9017511
  • defined stereocentres - 13 of 14 defined stereocentres


More details:






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

(1α,3α,6α,7β,14α,16β)-8-Ethoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,7β,14α,16β)-8-Ethoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (1α,3α,6α,7β,14α,16β)-8-éthoxy-20-éthyl-3,13-dihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (1α,3α,6α,7β,14α,16β)-8-ethoxy-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.9±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 174.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 15.97
ACD/KOC (pH 5.5): 181.54
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.85
ACD/KOC (pH 7.4): 566.73
Polar Surface Area: 135 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 516.6±5.0 cm3

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