ChemSpider 2D Image | Methyl (11bR,13bS)-4-methyl-1,5,7,12,13,13b-hexahydro-7,13a-diazaazuleno[8,1-cd]fluorene-6-carboxylate | C21H22N2O2

Methyl (11bR,13bS)-4-methyl-1,5,7,12,13,13b-hexahydro-7,13a-diazaazuleno[8,1-cd]fluorene-6-carboxylate

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID28287491

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(11bR,13bS)-4-Méthyl-1,5,7,12,13,13b-hexahydro-7,13a-diazaazuléno[8,1-cd]fluorène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Azepino[3,2,1-hi]indolo[3,2-d]indole-6-carboxylic acid, 1,5,7,12,13,14a-hexahydro-4-methyl-, methyl ester, (11bR,14aS)- [ACD/Index Name]
Methyl (11bR,13bS)-4-methyl-1,5,7,12,13,13b-hexahydro-7,13a-diazaazuleno[8,1-cd]fluorene-6-carboxylate [ACD/IUPAC Name]
Methyl-(11bR,13bS)-4-methyl-1,5,7,12,13,13b-hexahydro-7,13a-diazaazuleno[8,1-cd]fluoren-6-carboxylat [German] [ACD/IUPAC Name]
(?)-melotenine A
melotenine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 33.56
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 120.67
ACD/KOC (pH 7.4): 963.63
Polar Surface Area: 42 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 257.4±5.0 cm3

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