ChemSpider 2D Image | Delavaine A | C38H54N2O11

Delavaine A

  • Molecular FormulaC38H54N2O11
  • Average mass714.842 Da
  • Monoisotopic mass714.372742 Da
  • ChemSpider ID390326

  • defined stereocentres - 12 of 14 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-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoate [ACD/IUPAC Name]
[(1α,6β,14α,16β)-20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(4-Méthoxy-2-méthyl-4-oxobutanoyl)amino]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-[(4-methoxy-2-methyl-1,4-dioxobutyl)amino]-, [(1α,6β,14α,16β)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl ester [ACD/Index Name]
Delavaine A
109291-57-8 [RN]

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

C08674 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 809.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 443.2±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 183.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 60.76
ACD/KOC (pH 5.5): 472.95
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.07
ACD/KOC (pH 7.4): 1471.77
Polar Surface Area: 162 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 538.1±5.0 cm3

Click to predict properties on the Chemicalize site


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