ChemSpider 2D Image | (4R)-4-{[(2S)-2-{[{(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}(hydroxy)methylene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-{[(2S,3S)-1-{[(1E,3S,4E,6R,7E,9S,10E,12R,13E,16E ,18R,19E,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2-butanyl]-6-(carboxymethyl)-2,5,8,11,14,17,20-heptahydroxy-3-(2-hydroxy-2-iminoethyl)-9-(1H-imidazol-5-ylmethyl)-1,4,7,10,13,16,19-heptaazacyclopen tacosa-1,4,7,10,13,16,19-heptaen-21-yl]imino}-1-hydroxy-3-methyl-2-pentanyl]imino}-5-hydroxypentanoic acid | C66H103N17O16S

(4R)-4-{[(2S)-2-{[{(4R)-2-[(1S,2S)-1-Amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}(hydroxy)methylene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-{[(2S,3S)-1-{[(1E,3S,4E,6R,7E,9S,10E,12R,13E,16E ,18R,19E,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-2-butanyl]-6-(carboxymethyl)-2,5,8,11,14,17,20-heptahydroxy-3-(2-hydroxy-2-iminoethyl)-9-(1H-imidazol-5-ylmethyl)-1,4,7,10,13,16,19-heptaazacyclopen tacosa-1,4,7,10,13,16,19-heptaen-21-yl]imino}-1-hydroxy-3-methyl-2-pentanyl]imino}-5-hydroxypentanoic acid

  • Molecular FormulaC66H103N17O16S
  • Average mass1422.693 Da
  • Monoisotopic mass1421.748901 Da
  • ChemSpider ID57641972

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1517.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 245.5±3.0 kJ/mol
Flash Point: 871.5±37.1 °C
Index of Refraction: 1.655
Molar Refractivity: 365.0±0.5 cm3
#H bond acceptors: 33
#H bond donors: 20
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: -0.63
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 596 Å2
Polarizability: 144.7±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 994.5±7.0 cm3

Click to predict properties on the Chemicalize site


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