ChemSpider 2D Image | N-[(3R,8S)-8-Acetoxy-3-hydroxy-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, 7,10,13]oxatetraazacyclohexadecin-10-yl]-D-alaninamide | C59H93N9O15

N-[(3R,8S)-8-Acetoxy-3-hydroxy-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, 7,10,13]oxatetraazacyclohexadecin-10-yl]-D-alaninamide

  • Molecular FormulaC59H93N9O15
  • Average mass1168.421 Da
  • Monoisotopic mass1167.679077 Da
  • ChemSpider ID35516931

  • 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)-8-(acetyloxy)-3-hydroxy-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-pent aoxo-13-(phenylmethyl)-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]- [ACD/Index Name]
N-[(3R,8S)-8-Acetoxy-3-hydroxy-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, 7,10,13]oxatetraazacyclohexadecin-10-yl]-D-alaninamid [German] [ACD/IUPAC Name]
N-[(3R,8S)-8-Acetoxy-3-hydroxy-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, 7,10,13]oxatetraazacyclohexadecin-10-yl]-D-alaninamide [ACD/IUPAC Name]
N-[(3R,8S)-8-Acétoxy-3-hydroxy-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, 7,10,13]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: 1399.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 222.8±3.0 kJ/mol
Flash Point: 800.2±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 306.9±0.4 cm3
#H bond acceptors: 24
#H bond donors: 9
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.85
ACD/KOC (pH 5.5): 165.70
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.85
ACD/KOC (pH 7.4): 165.70
Polar Surface Area: 337 Å2
Polarizability: 121.6±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 931.6±5.0 cm3

Click to predict properties on the Chemicalize site


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