ChemSpider 2D Image | Grandilodine A, (rel)- | C24H30N2O6

Grandilodine A, (rel)-

  • Molecular FormulaC24H30N2O6
  • Average mass442.505 Da
  • Monoisotopic mass442.210388 Da
  • ChemSpider ID26631033

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,9S,16R,18R)-2,12-Diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-triène-2,9,18-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
11a,13a-Ethano-1H-pyrrolo[1',2':1,8]azocino[5,4-b]indole-6a,11,12-tricarboxylic acid, 2,3,5,6,12,13-hexahydro-, trimethyl ester, (6aS,11aR,12R,13aR)- [ACD/Index Name]
Grandilodine A, (rel)-
Trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-triene-2,9,18-tricarboxylate [ACD/IUPAC Name]
Trimethyl-(1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-trien-2,9,18-tricarboxylat [German] [ACD/IUPAC Name]
rel-Trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7-triene-2,9,18-tricarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 8.88
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 73.82
ACD/KOC (pH 7.4): 446.62
Polar Surface Area: 85 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 331.8±5.0 cm3

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