ChemSpider 2D Image | (3S,6R,13S)-6-Isopropyl-3-methyl-5,8,11,15-tetraoxo-N-[2-(2-pyrazinyl)ethyl]-3,4,5,6,7,8,10,11,12,13,14,15-dodecahydro-2H-spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9,1'-cyclopentane]-13-carbox amide | C31H41N7O6

(3S,6R,13S)-6-Isopropyl-3-methyl-5,8,11,15-tetraoxo-N-[2-(2-pyrazinyl)ethyl]-3,4,5,6,7,8,10,11,12,13,14,15-dodecahydro-2H-spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9,1'-cyclopentane]-13-carbox amide

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID80823163

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6R,13S)-6-Isopropyl-3-methyl-5,8,11,15-tetraoxo-N-[2-(2-pyrazinyl)ethyl]-3,4,5,6,7,8,10,11,12,13,14,15-dodecahydro-2H-spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9,1'-cyclopentane]-13-carbox amid [German] [ACD/IUPAC Name]
(3S,6R,13S)-6-Isopropyl-3-methyl-5,8,11,15-tetraoxo-N-[2-(2-pyrazinyl)ethyl]-3,4,5,6,7,8,10,11,12,13,14,15-dodecahydro-2H-spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9,1'-cyclopentane]-13-carbox amide [ACD/IUPAC Name]
(3S,6R,13S)-6-Isopropyl-3-méthyl-5,8,11,15-tétraoxo-N-[2-(2-pyrazinyl)éthyl]-3,4,5,6,7,8,10,11,12,13,14,15-dodécahydro-2H-spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9,1'-cyclopentane]-13-carbox amide [French] [ACD/IUPAC Name]
Spiro[1,4,7,10,14-benzoxatetraazacycloheptadecine-9(2H),1'-cyclopentane]-13-carboxamide, 3,4,5,6,7,8,10,11,12,13,14,15-dodecahydro-3-methyl-6-(1-methylethyl)-5,8,11,15-tetraoxo-N-[2-(2-pyrazinyl)ethyl ]-, (3S,6R,13S)- [ACD/Index 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: 1042.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.8±3.0 kJ/mol
Flash Point: 584.2±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 160.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -1.68
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.49
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.49
Polar Surface Area: 181 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 468.8±5.0 cm3

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