ChemSpider 2D Image | 6-[(2S,5S,8S,11S)-2-(5-Acetamidopentyl)-11-isobutyl-8-(1-naphthylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]hexanoic acid | C37H53N5O7

6-[(2S,5S,8S,11S)-2-(5-Acetamidopentyl)-11-isobutyl-8-(1-naphthylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]hexanoic acid

  • Molecular FormulaC37H53N5O7
  • Average mass679.846 Da
  • Monoisotopic mass679.394470 Da
  • ChemSpider ID24632255

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4,7,10-Tetraazacyclotridecane-5-hexanoic acid, 2-[5-(acetylamino)pentyl]-11-(2-methylpropyl)-8-(1-naphthalenylmethyl)-3,6,9,13-tetraoxo-, (2S,5S,8S,11S)- [ACD/Index Name]
6-[(2S,5S,8S,11S)-2-(5-Acetamidopentyl)-11-isobutyl-8-(1-naphthylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]hexanoic acid [ACD/IUPAC Name]
6-[(2S,5S,8S,11S)-2-(5-Acetamidopentyl)-11-isobutyl-8-(1-naphthylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]hexansäure [German] [ACD/IUPAC Name]
Acide 6-[(2S,5S,8S,11S)-2-(5-acétamidopentyl)-11-isobutyl-8-(1-naphtylméthyl)-3,6,9,13-tétraoxo-1,4,7,10-tétraazacyclotridécan-5-yl]hexanoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1050.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.0±3.0 kJ/mol
Flash Point: 588.9±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 186.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 4.33
ACD/KOC (pH 5.5): 58.27
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 608.4±3.0 cm3

Click to predict properties on the Chemicalize site


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