ChemSpider 2D Image | 3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-6,15,18-triisobutyl-12-isopropyl-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3-sec-butyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid | C53H93N7O13

3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-6,15,18-triisobutyl-12-isopropyl-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3-sec-butyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

  • Molecular FormulaC53H93N7O13
  • Average mass1036.345 Da
  • Monoisotopic mass1035.683105 Da
  • ChemSpider ID8209605

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-2-Butanyl]-9-(carboxymethyl)-6,15,18-triisobutyl-12-isopropyl-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-2 1-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-2-butanyl]-9-(carboxyméthyl)-6,15,18-triisobutyl-12-isopropyl-25-(9-méthylundécyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac osan-21-yl]propanoïque [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1268.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 204.9±6.0 kJ/mol
Flash Point: 720.7±34.3 °C
Index of Refraction: 1.463
Molar Refractivity: 274.5±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 16.78
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 108.8±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 996.3±3.0 cm3

Click to predict properties on the Chemicalize site


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