ChemSpider 2D Image | [(1alpha,6beta,7beta,14alpha,16beta)-20-Ethyl-7,8,14-trihydroxy-1,6,16-trimethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate | C36H48N2O10

[(1α,6β,7β,14α,16β)-20-Ethyl-7,8,14-trihydroxy-1,6,16-trimethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC36H48N2O10
  • Average mass668.774 Da
  • Monoisotopic mass668.330872 Da
  • ChemSpider ID58816522
  • defined stereocentres - 12 of 14 defined stereocentres


More details:






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

[(1α,6β,7β,14α,16β)-20-Ethyl-7,8,14-trihydroxy-1,6,16-trimethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
[(1α,6β,7β,14α,16β)-20-Ethyl-7,8,14-trihydroxy-1,6,16-trimethoxyaconitan-4-yl]methyl-2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
2-[(3S)-3-Méthyl-2,5-dioxo-1-pyrrolidinyl]benzoate de [(1α,6β,7β,14α,16β)-20-éthyl-7,8,14-trihydroxy-1,6,16-triméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]-, [(1α,6β,7β,14α,16β)-20-ethyl-7,8,14-trihydroxy-1,6,16-trimethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
119347-24-9 [RN]
ACONITANE-7,8,14-TRIOL,20-ETHYL-1,6,16-TRIMETHOXY-4-(((2-(3-METHYL-2,5-DIOXO-1-PYRROLIDINYL)BENZOYL)OXY)METHYL)-,(1A,4(S),6SS,14A,16SS)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 823.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 451.9±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 170.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 41.63
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.97
ACD/KOC (pH 7.4): 165.55
Polar Surface Area: 155 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 69.8±5.0 dyne/cm
Molar Volume: 471.5±5.0 cm3

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