ChemSpider 2D Image | 3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid | C30H49N5O9

3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid

  • Molecular FormulaC30H49N5O9
  • Average mass623.738 Da
  • Monoisotopic mass623.353027 Da
  • ChemSpider ID2341534

More details:

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

3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 3-(3-sec-butyl-6-isopropyl-5,8,9-triméthyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécin-16-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-16-propanoic acid, eicosahydro-α,5,8,9-tetramethyl-6-(1-methylethyl)-3-(1-methylpropyl)-1,4,7,10,14,17-hexaoxo- [ACD/Index Name]
27482-50-4 [RN]
3-[6-ISOPROPYL-5,8,9-TRIMETHYL-1,4,7,10,14,17-HEXAOXO-3-(SEC-BUTYL)-DODECAHYDROPYRROLO[1,2-D]1-OXA-4,7,10,13,16-PENTAAZACYCLONONADECAN-16-YL]-2-METHYLPROPANOIC ACID

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

Density: 1.2±0.1 g/cm3
Boiling Point: 953.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.4±6.0 kJ/mol
Flash Point: 530.1±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 159.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 500.9±5.0 cm3

Click to predict properties on the Chemicalize site


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