ChemSpider 2D Image | Benzyl {4-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]butyl}carbamate | C33H53N5O6

Benzyl {4-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]butyl}carbamate

  • Molecular FormulaC33H53N5O6
  • Average mass615.804 Da
  • Monoisotopic mass615.399597 Da
  • ChemSpider ID9016783

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{4-[(5S,8S,11R)-8-Isopropyl-11-nonyl-3,6,9,13-tétraoxo-1,4,7,10-tétraazacyclotridécan-5-yl]butyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {4-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]butyl}carbamate [ACD/IUPAC Name]
Benzyl-{4-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl]butyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[4-[(5S,8S,11R)-8-(1-methylethyl)-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridec-5-yl]butyl]-, phenylmethyl ester [ACD/Index 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: 907.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 502.7±34.3 °C
Index of Refraction: 1.491
Molar Refractivity: 168.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.28
ACD/KOC (pH 5.5): 3469.46
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.28
ACD/KOC (pH 7.4): 3469.41
Polar Surface Area: 155 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 582.6±3.0 cm3

Click to predict properties on the Chemicalize site


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