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]-5-methyl-1,2-oxazole-3-carboxamide | C33H46N6O7

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]-5-methyl-1,2-oxazole-3-carboxamide

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID71344940

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-Isoxazolecarboxamide, 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]-5-methyl- [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]-5-methyl-1,2-oxazol-3-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]-5-methyl-1,2-oxazole-3-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]-5-méthyl-1,2-oxazole-3-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: 994.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.1±3.0 kJ/mol
Flash Point: 555.5±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 169.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.36
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.79
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 73.57
Polar Surface Area: 183 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 497.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement