ChemSpider 2D Image | lapidilectine B | C21H22N2O4

lapidilectine B

  • Molecular FormulaC21H22N2O4
  • Average mass366.410 Da
  • Monoisotopic mass366.157959 Da
  • ChemSpider ID26630927
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,9R,12R,21R)-20-Oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tétraène-8-carboxylate de méthyle [French] [ACD/IUPAC Name]
11H-6a,12-(Epoxymethano)-11a,13a-ethano-3H-pyrrolo[1',2':1,8]azocino[5,4-b]indole-11-carboxylic acid, 5,6,12,13-tetrahydro-16-oxo-, methyl ester, (6aR,11aR,12R,13aR)- [ACD/Index Name]
lapidilectine B
Methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate [ACD/IUPAC Name]
Methyl-(1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraen-8-carboxylat [German] [ACD/IUPAC Name]
Methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.0[1,9].0[2,7].0[9,21].0[12,16]]docosa-2,4,6,13-tetraene-8-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.48
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 36.89
ACD/KOC (pH 7.4): 361.04
Polar Surface Area: 59 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 255.1±5.0 cm3

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