ChemSpider 2D Image | 1-[(2S,6R,14R,22R,25R)-15-Methyl-25-(2-methyl-1-propen-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.0~2,6~.0~6,22~.0~7,12~.0~14,22~.0~16,21~]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone | C28H32N4O

1-[(2S,6R,14R,22R,25R)-15-Methyl-25-(2-methyl-1-propen-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone

  • Molecular FormulaC28H32N4O
  • Average mass440.580 Da
  • Monoisotopic mass440.257599 Da
  • ChemSpider ID28284692

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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1-[(2S,6R,14R,22R,25R)-15-Methyl-25-(2-methyl-1-propen-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2S,6R,14R,22R,25R)-15-Methyl-25-(2-methyl-1-propen-1-yl)-1,3,13,15-tetraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone [ACD/IUPAC Name]
1-[(2S,6R,14R,22R,25R)-15-Méthyl-25-(2-méthyl-1-propén-1-yl)-1,3,13,15-tétraazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaén-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3aR,8aR,13bR,16aS,17R)-2,3,8a,9,14,15-hexahydro-9-methyl-17-(2-methyl-1-propen-1-yl)-13,16-methano-1H,8H-pyrrolo[2',3':2,3]pyrido[4,3-o]quinindolin-1(16aH)-yl]- [ACD/Index Name]
communesin F

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

Density: 1.3±0.1 g/cm3
Boiling Point: 641.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.9±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 573.04
ACD/KOC (pH 5.5): 3224.50
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 608.22
ACD/KOC (pH 7.4): 3422.46
Polar Surface Area: 39 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 334.5±5.0 cm3

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