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ChemSpider 2D Image | Methyl (2xi,4beta,5alpha,19xi)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate | C25H32N2O6

Methyl (2ξ,4β,5α,19ξ)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID23868348

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

Date of deprecation: 11:48, Apr 27, 2017
Reason for deprecation: Deprecate record: 4 udnefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(2ξ,4β,5α,19ξ)-4-Acétoxy-3-hydroxy-16-méthoxy-1-méthyl-6,7-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2ξ,4β,5α,19ξ)- [ACD/Index Name]
Methyl (2ξ,4β,5α,19ξ)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2ξ,4β,5α,19ξ)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.4±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 16.86
ACD/KOC (pH 5.5): 214.25
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.16
ACD/KOC (pH 7.4): 434.17
Polar Surface Area: 89 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 342.4±5.0 cm3

Click to predict properties on the Chemicalize site


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