ChemSpider 2D Image | lycaconitine | C36H48N2O10

lycaconitine

  • Molecular FormulaC36H48N2O10
  • Average mass668.774 Da
  • Monoisotopic mass668.330872 Da
  • ChemSpider ID390347

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1α,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzoate [ACD/IUPAC Name]
[(1α,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-(2,5-dioxo-1-pyrrolidinyl)benzoat [German] [ACD/IUPAC Name]
2-(2,5-Dioxo-1-pyrrolidinyl)benzoate de [(1α,6β,14α,16β)-20-éthyl-7,8-dihydroxy-1,6,14,16-tétraméthoxyaconitan-4-yl]méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(2,5-dioxo-1-pyrrolidinyl)-, [(1α,6β,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
lycaconitine
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
25867-19-0 [RN]

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

C08696 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 803.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.6±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 171.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 57.42
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.69
ACD/KOC (pH 7.4): 175.52
Polar Surface Area: 144 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 479.6±5.0 cm3

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