ChemSpider 2D Image | Aspidophylline A | C22H26N2O4

Aspidophylline A

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID28290246

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Aspidophylline A
(1R,9R,10S,13E,14R,15R)-13-Éthylidène-11-formyl-19-oxa-8,11-diazapentacyclo[7.6.4.110,14.01,9.02,7]icosa-2,4,6-triène-15-carboxylate de méthyle [French] [ACD/IUPAC Name]
11a,6a-(Epoxypropano)-1,5-methano-11H-azocino[3,4-b]indole-6-carboxylic acid, 4-ethylidene-2-formyl-1,2,3,4,5,6-hexahydro-, methyl ester, (1S,4E,5R,6R,6aR,11aR)- [ACD/Index Name]
aspidophylline
Methyl (1R,9R,10S,13E,14R,15R)-13-ethylidene-11-formyl-19-oxa-8,11-diazapentacyclo[7.6.4.110,14.01,9.02,7]icosa-2,4,6-triene-15-carboxylate [ACD/IUPAC Name]
Methyl-(1R,9R,10S,13E,14R,15R)-13-ethyliden-11-formyl-19-oxa-8,11-diazapentacyclo[7.6.4.110,14.01,9.02,7]icosa-2,4,6-trien-15-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: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.06
ACD/KOC (pH 5.5): 830.15
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.10
ACD/KOC (pH 7.4): 830.57
Polar Surface Area: 68 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 292.0±5.0 cm3

Click to predict properties on the Chemicalize site


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