ChemSpider 2D Image | (1alpha,3alpha,6alpha,10xi,13xi,14beta,15alpha,16beta,17xi)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | C33H47NO11

(1α,3α,6α,10ξ,13ξ,14β,15α,16β,17ξ)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

  • Molecular FormulaC33H47NO11
  • Average mass633.726 Da
  • Monoisotopic mass633.314941 Da
  • ChemSpider ID21243499
  • defined stereocentres - 10 of 15 defined stereocentres


More details:






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

(1α,3α,6α,10ξ,13ξ,14β,15α,16β,17ξ)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,3α,6α,10ξ,13ξ,14β,15α,16β,17ξ)-20-Ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1α,3α,6α,10ξ,13ξ,14β,15α,16β,17ξ)-20-éthyl-3,8,13,15-tétrahydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (1α,3α,6α,10ξ,13ξ,14β,15α,16β,17ξ)-20-ethyl-3,8,13,15-tetrahydroxy-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: 1.4±0.1 g/cm3
Boiling Point: 743.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.2±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 159.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 3.66
ACD/KOC (pH 5.5): 61.64
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 210.27
Polar Surface Area: 157 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 452.2±5.0 cm3

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