ChemSpider 2D Image | N-({(3S,6R,9S,10R,13S,16R)-3-Isopropyl-4,11,13-trimethyl-6-[methyl(N-{2-[(2-quinoxalinylcarbonyl)amino]acryloyl}-L-alanyl)amino]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-16-[(2-quinoxalinylcarbonyl)amino ]-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl}carbonyl)-N-methyl-L-valine | C51H64N12O12S2

N-({(3S,6R,9S,10R,13S,16R)-3-Isopropyl-4,11,13-trimethyl-6-[methyl(N-{2-[(2-quinoxalinylcarbonyl)amino]acryloyl}-L-alanyl)amino]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-16-[(2-quinoxalinylcarbonyl)amino ]-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl}carbonyl)-N-methyl-L-valine

  • Molecular FormulaC51H64N12O12S2
  • Average mass1101.257 Da
  • Monoisotopic mass1100.420776 Da
  • ChemSpider ID44210837

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

L-Valine, N-methyl-N-[[(3S,6R,9S,10R,13S,16R)-4,11,13-trimethyl-3-(1-methylethyl)-6-[methyl[(2S)-1-oxo-2-[[1-oxo-2-[(2-quinoxalinylcarbonyl)amino]-2-propen-1-yl]amino]propyl]amino]-9-(methylthio)-2,5, 12,15-tetraoxo-16-[(2-quinoxalinylcarbonyl)amino]-1-oxa-8-thia-4,11,14-triazacycloheptadec-10-yl]carbonyl]- [ACD/Index Name]
N-({(3S,6R,9S,10R,13S,16R)-3-Isopropyl-4,11,13-trimethyl-6-[methyl(N-{2-[(2-quinoxalinylcarbonyl)amino]acryloyl}-L-alanyl)amino]-9-(methylsulfanyl)-2,5,12,15-tetraoxo-16-[(2-quinoxalinylcarbonyl)amino ]-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl}carbonyl)-N-methyl-L-valine [ACD/IUPAC Name]
N-({(3S,6R,9S,10R,13S,16R)-3-Isopropyl-4,11,13-triméthyl-6-[méthyl(N-{2-[(2-quinoxalinylcarbonyl)amino]acryloyl}-L-alanyl)amino]-9-(méthylsulfanyl)-2,5,12,15-tétraoxo-16-[(2-quinoxalinylcarbonyl)amino ]-1-oxa-8-thia-4,11,14-triazacycloheptadécan-10-yl}carbonyl)-N-méthyl-L-valine [French] [ACD/IUPAC Name]
N-{[(3S,6R,9S,10R,13S,16R)-16-[(2-Chinoxalinylcarbonyl)amino]-6-[(N-{2-[(2-chinoxalinylcarbonyl)amino]acryloyl}-L-alanyl)(methyl)amino]-3-isopropyl-4,11,13-trimethyl-9-(methylsulfanyl)-2,5,12,15-tetra oxo-1-oxa-8-thia-4,11,14-triazacycloheptadecan-10-yl]carbonyl}-N-methyl-L-valin [German] [ACD/IUPAC Name]
Quinomycin G

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1394.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 221.8±3.0 kJ/mol
Flash Point: 797.3±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 287.7±0.4 cm3
#H bond acceptors: 24
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 363 Å2
Polarizability: 114.1±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 784.9±5.0 cm3

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