ChemSpider 2D Image | Methyl (1R,9R,12R,13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.0~1,9~.0~2,7~.0~9,15~]octadeca-2,4,6-triene-18-carboxylate | C22H28N2O3

Methyl (1R,9R,12R,13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID21455762
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1R,9R,12R,13E)-13-Éthylidène-4-méthoxy-8-méthyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadéca-2,4,6-triène-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
13H-3,8a-Methano-1H-azepino[1',2':1,2]pyrrolo[2,3-b]indole-14-carboxylic acid, 4-ethylidene-2,3,4,5,7,8-hexahydro-10-methoxy-13-methyl-, methyl ester, (3R,4E,8aR,13aR)- [ACD/Index Name]
Methyl (1R,9R,12R,13E)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate [ACD/IUPAC Name]
Methyl-(1R,9R,12R,13E)-13-ethyliden-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-18-carboxylat [German] [ACD/IUPAC Name]
vincorine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 37.91
ACD/KOC (pH 5.5): 299.89
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.17
ACD/KOC (pH 7.4): 1385.56
Polar Surface Area: 42 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 292.8±5.0 cm3

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