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]-1,3-benzodioxole-5-carboxamide | C36H47N5O8

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]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC36H47N5O8
  • Average mass677.787 Da
  • Monoisotopic mass677.342468 Da
  • ChemSpider ID71344508

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1,3-Benzodioxole-5-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]- [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]-1,3-benzodioxol-5-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]-1,3-benzodioxole-5-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]-1,3-benzodioxole-5-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: 985.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.5±3.0 kJ/mol
Flash Point: 549.6±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 180.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.27
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.46
ACD/KOC (pH 5.5): 117.25
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 116.90
Polar Surface Area: 175 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 514.1±5.0 cm3

Click to predict properties on the Chemicalize site


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