ChemSpider 2D Image | N-(4-{[(2-Amino-4-oxo-3,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-alpha-aspartyl-L-arginyl-L-alpha-aspartyl-L-alpha-aspartyl-3-{[2-({[2-({(2beta,3beta,4beta,5alpha,12beta,19alpha )-15-[(13R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0~4,12~.0~5,10~]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin- 3-yl}carbonyl)hydrazino]carbonyl}oxy)ethyl]d | C86H109N21O26S2

N-(4-{[(2-Amino-4-oxo-3,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-L-α-aspartyl-3-{[2-({[2-({(2β,3β,4β,5α,12β,19α )-15-[(13R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin- 3-yl}carbonyl)hydrazino]carbonyl}oxy)ethyl]d

  • Molecular FormulaC86H109N21O26S2
  • Average mass1917.041 Da
  • Monoisotopic mass1915.729370 Da
  • ChemSpider ID17315172

  • defined stereocentres - 13 of 15 defined stereocentres

More details:

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

Alanine, N-[4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-L-α-aspartyl-3-[[2-[[[2-[[(2β,3β,4β,5α,12bet a,19α)-6,7-didehydro-15-[(5S,9R)-5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3,4-dihydroxy-16-methoxy-1-methylaspidospermidin-
 3-yl]carbonyl]hydrazinyl]carbonyl]oxy]ethyl] [ACD/Index Name]
N-(4-{[(2-Amino-4-oxo-3,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-γ-glutamyl-L-α-asparagyl-L-arginyl-L-α-asparagyl-L-α-asparagyl-3-{[2-({[2-({(2β,3β,4β,5α,12β,19al
 pha)-15-[(13R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermid in-3-yl}carbonyl)hydrazino]carbonyl}oxy)ethy [German] [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-3,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-L-α-aspartyl-3-{[2-({[2-({(2β,3β,4β,5α,12β,19α 
)-15-[(13R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin- 3-yl}carbonyl)hydrazino]carbonyl}oxy)ethyl]d [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-3,4-dihydro-6-ptéridinyl)méthyl]amino}benzoyl)-L-γ-glutamyl-L-α-aspartyl-L-arginyl-L-α-aspartyl-L-α-aspartyl-3-{[2-({[2-({(2β,3β,4β,5α,12β,19α 
)-15-[(13R,17S)-17-éthyl-17-hydroxy-13-(méthoxycarbonyl)-1,11-diazatétracyclo[13.3.1.04,12.05,10]nonadéca-4(12),5,7,9-tétraén-13-yl]-3,4-dihydroxy-16-méthoxy-1-méthyl-6,7-didéhydroaspidospermidin- 3-yl}carbonyl)hydrazino]carbonyl}oxy)éthyl]d [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 472.9±0.5 cm3
#H bond acceptors: 47
#H bond donors: 25
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -5.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 768 Å2
Polarizability: 187.5±0.5 10-24cm3
Surface Tension: 77.9±7.0 dyne/cm
Molar Volume: 1165.2±7.0 cm3

Click to predict properties on the Chemicalize site


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