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-({(3alpha,4alpha)-15-[(13R,15S,17R)-17-eth yl-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)hydrazin o]carbonyl}oxy)ethyl]disulfanyl}-L-alanine | 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-({(3α,4α)-15-[(13R,15S,17R)-17-eth yl-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)hydrazin o]carbonyl}oxy)ethyl]disulfanyl}-L-alanine

  • Molecular FormulaC86H109N21O26S2
  • Average mass1917.041 Da
  • Monoisotopic mass1915.729370 Da
  • ChemSpider ID66000582

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

L-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-[[(3α,4α)-6,7-didehydro -15-[(5R,7S,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]hydrazi nyl]carbonyl]oxy]ethyl]dithio]- [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-({(3α,4α)-15-[(13R,15S,17R)-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)hydra zino]carbonyl}oxy)ethyl]disulfanyl}-L-alanin [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-({(3α,4α)-15-[(13R,15S,17R)-17-eth yl-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)hydrazin o]carbonyl}oxy)ethyl]disulfanyl}-L-alanine [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-({(3α,4α)-15-[(13R,15S,17R)-17-éth yl-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)hydrazin o]carbonyl}oxy)éthyl]disulfanyl}-L-alanine [French] [ACD/IUPAC Name]
EC-145
Vintafolide [INN]

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


Advertisement