ChemSpider 2D Image | (2S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-Benzyl-19,28-di[(2S)-2-butanyl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydro xymethyl)-16,25-diisopropyl-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatet racyclo[35.18.9.3~13,43~.3~22,40~]heptacont-52-yl]amino}-4-carboxy-N,N,N-trimethyl-1-oxo-2-butanaminium | C87H138N21O28S3

(2S)-1-{[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-Benzyl-19,28-di[(2S)-2-butanyl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydro xymethyl)-16,25-diisopropyl-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecaazatet racyclo[35.18.9.313,43.322,40]heptacont-52-yl]amino}-4-carboxy-N,N,N-trimethyl-1-oxo-2-butanaminium

  • Molecular FormulaC87H138N21O28S3
  • Average mass2022.345 Da
  • Monoisotopic mass2020.917725 Da
  • ChemSpider ID64808904

  • Charge - Charge

    defined stereocentres - 25 of 25 defined stereocentres

More details:

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 49
#H bond donors: 26
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -9.03
ACD/LogD (pH 5.5): -9.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 813 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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