ChemSpider 2D Image | N-[(3R,8S)-3,8-Dihydroxy-9-methyldecanoyl]-D-seryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-13-benzyl-3-isobutyl-6-isopropyl-9-methyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,1 3]oxatetraazacyclohexadecin-10-yl]-D-alaninamide | C57H91N9O14

N-[(3R,8S)-3,8-Dihydroxy-9-methyldecanoyl]-D-seryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-13-benzyl-3-isobutyl-6-isopropyl-9-methyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,1 3]oxatetraazacyclohexadecin-10-yl]-D-alaninamide

  • Molecular FormulaC57H91N9O14
  • Average mass1126.384 Da
  • Monoisotopic mass1125.668579 Da
  • ChemSpider ID35516932

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

D-Alaninamide, N-[(3R,8S)-3,8-dihydroxy-9-methyl-1-oxodecyl]-D-seryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-hexadecahydro-9-methyl-6-(1-methylethyl)-3-(2-methylpropyl)-1,4,7,11,14-pentaoxo-13-(p henylmethyl)-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]- [ACD/Index Name]
N-[(3R,8S)-3,8-Dihydroxy-9-methyldecanoyl]-D-seryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-13-benzyl-3-isobutyl-6-isopropyl-9-methyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,1 3]oxatetraazacyclohexadecin-10-yl]-D-alaninamid [German] [ACD/IUPAC Name]
N-[(3R,8S)-3,8-Dihydroxy-9-methyldecanoyl]-D-seryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-13-benzyl-3-isobutyl-6-isopropyl-9-methyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,1 3]oxatetraazacyclohexadecin-10-yl]-D-alaninamide [ACD/IUPAC Name]
N-[(3R,8S)-3,8-Dihydroxy-9-méthyldecanoyl]-D-séryl-L-leucyl-L-prolyl-N-[(3R,6S,9R,10S,13R,18aS)-13-benzyl-3-isobutyl-6-isopropyl-9-méthyl-1,4,7,11,14-pentaoxohexadécahydro-1H-pyrrolo[2,1-i][1,4,7,10,1 3]oxatétraazacyclohexadécin-10-yl]-D-alaninamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1410.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 224.9±3.0 kJ/mol
Flash Point: 806.9±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 297.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 71.52
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 71.52
Polar Surface Area: 331 Å2
Polarizability: 117.8±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 894.4±5.0 cm3

Click to predict properties on the Chemicalize site


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