ChemSpider 2D Image | [(1alpha,6beta,10alpha,13xi,14alpha,16beta,17xi)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate | C37H50N2O10

[(1α,6β,10α,13ξ,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC37H50N2O10
  • Average mass682.800 Da
  • Monoisotopic mass682.346558 Da
  • ChemSpider ID96822

  • defined stereocentres - 9 of 14 defined stereocentres

More details:

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

[(1α,6β,10α,13ξ,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
[(1α,6β,10α,13ξ,14α,16β,17ξ)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-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,10α,13ξ,14α,16β,17ξ)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]-, [(1α,6β,10α,13ξ,14α,16β,17ξ)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
1356-60-1 [RN]
21019-30-7 [RN]
28877-28-3 [RN]
4-21-00-04589 [Beilstein]
561-00-2 [RN]
Aconitane-7,8-diol, 20-ethyl-1,6,14,16-tetramethoxy-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-, (1α,4(S),6β,14α,16β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0076234 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 804.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 440.5±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 175.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 102.72
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.83
ACD/KOC (pH 7.4): 313.97
Polar Surface Area: 144 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 496.3±5.0 cm3

Click to predict properties on the Chemicalize site


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