ChemSpider 2D Image | Nalpha-Octanoyl-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamide | C38H56N6O8

Nα-Octanoyl-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamide

  • Molecular FormulaC38H56N6O8
  • Average mass724.887 Da
  • Monoisotopic mass724.415955 Da
  • ChemSpider ID61709892

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Benzenepropanamide, N-[(2R,6S,9S,11aS,17S,20aS)-hexadecahydro-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxo-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-α-[(1-oxooc tyl)amino]-, (αS)- [ACD/Index Name]
Nα-Octanoyl-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-Octanoyl-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxohexadecahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-yl]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-Octanoyl-N-[(2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tétraméthyl-5,8,11,16,20-pentaoxohexadécahydro-1H,5H,16H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatétraazacyclohexadécin-17-yl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 1053.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.5±3.0 kJ/mol
Flash Point: 590.8±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 193.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 117.05
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 117.05
Polar Surface Area: 175 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 581.6±5.0 cm3

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