ChemSpider 2D Image | Echinomycin | C51H64N12O12S2

Echinomycin

  • Molecular FormulaC51H64N12O12S2
  • Average mass1101.257 Da
  • Monoisotopic mass1100.420776 Da
  • ChemSpider ID5257063
  • defined stereocentres - 8 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-11,24-bis(1-methylethyl)-27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexa azabicyclo[12.12.3]nonacosane-7,20-diyl]bis- [ACD/Index Name]
2-Quinoxalinecarboxamide, N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-11,24-bis(1-methylethyl)-27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25- hexaazabicyclo[12.12.3]nonacosane-7,20-diyl]bis- [ACD/Index Name]
512-64-1 [RN]
Echinomycin [Wiki]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan- 7,20-diyl]di(2-chinoxalincarboxamid) [German] [ACD/IUPAC Name]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide) [ACD/IUPAC Name]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexaméthyl-27-(méthylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S,27S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonaco san-7,20-diyl]di(2-chinoxalincarboxamid) [German] [ACD/IUPAC Name]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S,27S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonaco sane-7,20-diyl]di(2-quinoxalinecarboxamide) [ACD/IUPAC Name]
N,N'-[(1R,4S,7R,11S,14R,17S,20R,24S,27S)-11,24-Diisopropyl-2,4,12,15,17,25-hexaméthyl-27-(méthylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonaco sane-7,20-diyl]di(2-quinoxalinecarboxamide) [French] [ACD/IUPAC Name]
More...

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

TG824J6RQT [DBID]
UNII:TG824J6RQT [DBID]
44659_FLUKA [DBID]
E4392_SIGMA [DBID]
nchembio803-comp1 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1427.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 219.0±3.0 kJ/mol
Flash Point: 817.0±34.3 °C
Index of Refraction: 1.655
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: -0.67
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.21
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.89
Polar Surface Area: 352 Å2
Polarizability: 113.5±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 780.3±5.0 cm3

Click to predict properties on the Chemicalize site






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