ChemSpider 2D Image | [(8S,11S)-11-(4-Hydroxybenzyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-yl]acetic acid | C25H27N5O8

[(8S,11S)-11-(4-Hydroxybenzyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-yl]acetic acid

  • Molecular FormulaC25H27N5O8
  • Average mass525.511 Da
  • Monoisotopic mass525.185974 Da
  • ChemSpider ID9192017

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(8S,11S)-11-(4-Hydroxybenzyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-yl]acetic acid [ACD/IUPAC Name]
[(8S,11S)-11-(4-Hydroxybenzyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-trien-8-yl]essigsäure [German] [ACD/IUPAC Name]
3,6,9,12,15-Pentaazabicyclo[15.3.1]heneicosa-1(21),17,19-triene-8-acetic acid, 11-[(4-hydroxyphenyl)methyl]-4,7,10,13,16-pentaoxo-, (8S,11S)- [ACD/Index Name]
Acide [(8S,11S)-11-(4-hydroxybenzyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazabicyclo[15.3.1]hénicosa-1(21),17,19-trién-8-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1180.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 183.0±3.0 kJ/mol
Flash Point: 667.7±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -3.03
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 403.0±3.0 cm3

Click to predict properties on the Chemicalize site


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