ChemSpider 2D Image | Ethyl 19-methoxy-15-(3-methylbutyl)-8-[3-(methylsulfonyl)propanoyl]-4,12-dioxo-2-oxa-5,8,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylate | C30H47N3O9S

Ethyl 19-methoxy-15-(3-methylbutyl)-8-[3-(methylsulfonyl)propanoyl]-4,12-dioxo-2-oxa-5,8,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylate

  • Molecular FormulaC30H47N3O9S
  • Average mass625.774 Da
  • Monoisotopic mass625.303284 Da
  • ChemSpider ID81374919

More details:






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

19-Méthoxy-15-(3-méthylbutyl)-8-[3-(méthylsulfonyl)propanoyl]-4,12-dioxo-2-oxa-5,8,13-triazabicyclo[15.2.2]hénicosa-1(19),17,20-triène-15-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxa-5,8,13-triazabicyclo[15.2.2]heneicosa-17,19,20-triene-15-carboxylic acid, 19-methoxy-15-(3-methylbutyl)-8-[3-(methylsulfonyl)-1-oxopropyl]-4,12-dioxo-, ethyl ester [ACD/Index Name]
Ethyl 19-methoxy-15-(3-methylbutyl)-8-[3-(methylsulfonyl)propanoyl]-4,12-dioxo-2-oxa-5,8,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylate [ACD/IUPAC Name]
Ethyl-19-methoxy-15-(3-methylbutyl)-8-[3-(methylsulfonyl)propanoyl]-4,12-dioxo-2-oxa-5,8,13-triazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 880.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 486.1±34.3 °C
Index of Refraction: 1.501
Molar Refractivity: 161.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.84
ACD/KOC (pH 5.5): 137.87
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.84
ACD/KOC (pH 7.4): 137.87
Polar Surface Area: 166 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 547.9±3.0 cm3

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