ChemSpider 2D Image | [(5S,11S,14S)-11-{3-[(Diaminomethylene)amino]propyl}-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid | C25H36N8O7

[(5S,11S,14S)-11-{3-[(Diaminomethylene)amino]propyl}-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

  • Molecular FormulaC25H36N8O7
  • Average mass560.603 Da
  • Monoisotopic mass560.270691 Da
  • ChemSpider ID8523242

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(5S,11S,14S)-11-{3-[(Diaminomethylen)amino]propyl}-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]essigsäure [German] [ACD/IUPAC Name]
[(5S,11S,14S)-11-{3-[(Diaminomethylene)amino]propyl}-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid [ACD/IUPAC Name]
3,6,9,12,15-Pentaazabicyclo[15.3.1]heneicosa-1(21),17,19-triene-5-acetic acid, 11-[3-[(diaminomethylene)amino]propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-, (5S,11S,14S)- [ACD/Index Name]
Acide [(5S,11S,14S)-11-{3-[(diaminométhylène)amino]propyl}-14-éthyl-12-méthyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]hénicosa-1(21),17,19-trién-5-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 141.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.54
ACD/LogD (pH 5.5): -5.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 384.4±7.0 cm3

Click to predict properties on the Chemicalize site


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