ChemSpider 2D Image | [(5S,11S,14R)-11-{3-[(Diaminomethylene)amino]propyl}-14-isopropyl-3,12-dimethyl-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 | C27H40N8O7

[(5S,11S,14R)-11-{3-[(Diaminomethylene)amino]propyl}-14-isopropyl-3,12-dimethyl-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 FormulaC27H40N8O7
  • Average mass588.656 Da
  • Monoisotopic mass588.302002 Da
  • ChemSpider ID8161412

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(5S,11S,14R)-11-{3-[(Diaminomethylen)amino]propyl}-14-isopropyl-3,12-dimethyl-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,14R)-11-{3-[(Diaminomethylene)amino]propyl}-14-isopropyl-3,12-dimethyl-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]-3,12-dimethyl-14-(1-methylethyl)-4,7,10,13,16-pentaoxo-, (5S,11S,14R)- [ACD/Index Name]
Acide [(5S,11S,14R)-11-{3-[(diaminométhylène)amino]propyl}-14-isopropyl-3,12-diméthyl-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: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 151.1±0.5 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.17
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 420.8±7.0 cm3

Click to predict properties on the Chemicalize site


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