ChemSpider 2D Image | N-[(3S,6R,10S,19R,20aS)-10-(4-Hydroxybenzyl)-3-isopropyl-6-methyl-1,8,11,16-tetraoxoicosahydropyrrolo[2,1-c][1,4,9,12]tetraazacyclooctadecin-19-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide | C36H53N7O6

N-[(3S,6R,10S,19R,20aS)-10-(4-Hydroxybenzyl)-3-isopropyl-6-methyl-1,8,11,16-tetraoxoicosahydropyrrolo[2,1-c][1,4,9,12]tetraazacyclooctadecin-19-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC36H53N7O6
  • Average mass679.849 Da
  • Monoisotopic mass679.405762 Da
  • ChemSpider ID71343743

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1H-Pyrazole-4-carboxamide, N-[(3S,6R,10S,19R,20aS)-eicosahydro-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(1-methylethyl)-1,8,11,16-tetraoxopyrrolo[2,1-c][1,4,9,12]tetraazacyclooctadecin-19-yl]-3-methyl- 1-propyl- [ACD/Index Name]
N-[(3S,6R,10S,19R,20aS)-10-(4-Hydroxybenzyl)-3-isopropyl-6-methyl-1,8,11,16-tetraoxoicosahydropyrrolo[2,1-c][1,4,9,12]tetraazacyclooctadecin-19-yl]-3-methyl-1-propyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[(3S,6R,10S,19R,20aS)-10-(4-Hydroxybenzyl)-3-isopropyl-6-methyl-1,8,11,16-tetraoxoicosahydropyrrolo[2,1-c][1,4,9,12]tetraazacyclooctadecin-19-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-[(3S,6R,10S,19R,20aS)-10-(4-Hydroxybenzyl)-3-isopropyl-6-méthyl-1,8,11,16-tétraoxoicosahydropyrrolo[2,1-c][1,4,9,12]tétraazacyclooctadécin-19-yl]-3-méthyl-1-propyl-1H-pyrazole-4-carboxamide [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: 996.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.3±3.0 kJ/mol
Flash Point: 556.2±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 185.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.68
ACD/KOC (pH 5.5): 149.69
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.66
ACD/KOC (pH 7.4): 149.24
Polar Surface Area: 175 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 521.0±7.0 cm3

Click to predict properties on the Chemicalize site


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