ChemSpider 2D Image | N,N'-{(1R,4S,7R,11S,14R,17S,20R,24S)-11-[(2S)-2-Butanyl]-24-isopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan e-7,20-diyl}di(2-quinoxalinecarboxamide) | C51H64N12O12S2

N,N'-{(1R,4S,7R,11S,14R,17S,20R,24S)-11-[(2S)-2-Butanyl]-24-isopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan e-7,20-diyl}di(2-quinoxalinecarboxamide)

  • Molecular FormulaC51H64N12O12S2
  • Average mass1101.257 Da
  • Monoisotopic mass1100.420776 Da
  • ChemSpider ID129185557

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-Quinoxalinecarboxamide, N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-11-(1-methylethyl)-24-[(1S)-1-methylpropyl]-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18 ,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl]bis- [ACD/Index Name]
N,N'-{(1R,4S,7R,11S,14R,17S,20R,24S)-11-[(2S)-2-Butanyl]-24-isopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan -7,20-diyl}di(2-chinoxalincarboxamid) [German] [ACD/IUPAC Name]
N,N'-{(1R,4S,7R,11S,14R,17S,20R,24S)-11-[(2S)-2-Butanyl]-24-isopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan e-7,20-diyl}di(2-quinoxalinecarboxamide) [ACD/IUPAC Name]
N,N'-{(1R,4S,7R,11S,14R,17S,20R,24S)-11-[(2S)-2-Butanyl]-24-isopropyl-2,4,12,15,17,25-hexaméthyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan e-7,20-diyl}di(2-quinoxalinecarboxamide) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1416.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 217.1±3.0 kJ/mol
Flash Point: 810.5±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 286.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.72
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.31
Polar Surface Area: 352 Å2
Polarizability: 113.5±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 779.7±5.0 cm3

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