ChemSpider 2D Image | (2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-4,7,10,13, 16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-8-[4-({3-[({3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-ant hracenyl}carbonyl)amino]propanoyl}amino)buty | C84H107N19O26

(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-4,7,10,13, 16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-8-[4-({3-[({3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-ant hracenyl}carbonyl)amino]propanoyl}amino)buty

  • Molecular FormulaC84H107N19O26
  • Average mass1798.860 Da
  • Monoisotopic mass1797.763428 Da
  • ChemSpider ID23341804

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-4,7,10,13, 16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-8-[4-({3-[({3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-ant hracenyl}carbonyl)amino]propanoyl}amino)buty [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-isobutyl-4,7,10,13, 16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-8-[4-({3-[({3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-9,10-dihydro-2-ant hracenyl}carbonyl)amino]propanoyl}amino)buty [German] [ACD/IUPAC Name]
(2S)-N-(2-Amino-2-oxoéthyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxyméthyl)-20-(1H-imidazol-4-ylméthyl)-17-(1H-indol-3-ylméthyl)-5-isobutyl-4,7,10,13, 16,19,22-heptaoxo-22-[(2S)-5-oxo-2-pyrrolidinyl]-8-[4-({3-[({3,5,6,8-tétrahydroxy-1-méthyl-9,10-dioxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]-9,10-dihydro-2-ant hracényl}carbonyl)amino]propanoyl}amino)buty [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: 1.739
Molar Refractivity: 441.9±0.5 cm3
#H bond acceptors: 45
#H bond donors: 29
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 3
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -4.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 736 Å2
Polarizability: 175.2±0.5 10-24cm3
Surface Tension: 76.2±7.0 dyne/cm
Molar Volume: 1096.7±7.0 cm3

Click to predict properties on the Chemicalize site


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