ChemSpider 2D Image | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.1~2,5~.0~1,13~.0~3,8~.0~8,12~.0~16,20~]docos-16-yl]methyl 2-(3-methyl-2,5-dioxo-1-pyr
rolidinyl)benzoate | C38H50N2O10

[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-16-yl]methyl 2-(3-methyl-2,5-dioxo-1-pyr rolidinyl)benzoate

  • Molecular FormulaC38H50N2O10
  • Average mass694.811 Da
  • Monoisotopic mass694.346558 Da
  • ChemSpider ID21864742
  • defined stereocentres - 12 of 14 defined stereocentres


More details:






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

[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-16-yl]methyl 2-(3-methyl-2,5-dioxo-1-pyr rolidinyl)benzoate [ACD/IUPAC Name]
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-Ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-16-yl]methyl-2-(3-methyl-2,5-dioxo-1-pyr rolidinyl)benzoat [German] [ACD/IUPAC Name]
2-(3-Méthyl-2,5-dioxo-1-pyrrolidinyl)benzoate de [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-éthyl-4,6,19,21-tétraméthoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,2 0]docos-16-yl]méthyle [French] [ACD/IUPAC Name]
20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1α,6β,14α,16β)-
20-ethyl-1α,6β,14α,16β-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
26000-16-8 [RN]
Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-α,6-β,14-α,16-β)-
Elatin
Elatine

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 178.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 25.48
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 73.42
ACD/KOC (pH 7.4): 671.57
Polar Surface Area: 122 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 510.9±5.0 cm3

Click to predict properties on the Chemicalize site





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