ChemSpider 2D Image | (2S,5S,8S,11S,14S,17S,20S,26S,32S,35R,40R,43S,46S,49S,52S,55S,58S,61S,67S,70S)-35,40-Diamino-20,23-bis(4-aminobutyl)-49-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-46-benzyl-2,5,8,14,17,26-hexakis(3 -carbamimidamidopropyl)-58-(2-carboxyethyl)-32,55-bis(4-hydroxybenzyl)-43,52,67-tris(hydroxymethyl)-61,70-diisobutyl-4,7,10,13,16,19,22,25,28,31,34,41,44,47,50,53,56,59,62,65,68-henicosaoxo-37,38-dith ia-3,6,9,12,15,18,21,24,27,30,33,42,45,48,51,54,57,60,63,66,69-henicosaazahenheptacontane-1,71-dioic acid (non-preferred name) | C120H199N45O34S2

(2S,5S,8S,11S,14S,17S,20S,26S,32S,35R,40R,43S,46S,49S,52S,55S,58S,61S,67S,70S)-35,40-Diamino-20,23-bis(4-aminobutyl)-49-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-46-benzyl-2,5,8,14,17,26-hexakis(3 -carbamimidamidopropyl)-58-(2-carboxyethyl)-32,55-bis(4-hydroxybenzyl)-43,52,67-tris(hydroxymethyl)-61,70-diisobutyl-4,7,10,13,16,19,22,25,28,31,34,41,44,47,50,53,56,59,62,65,68-henicosaoxo-37,38-dith ia-3,6,9,12,15,18,21,24,27,30,33,42,45,48,51,54,57,60,63,66,69-henicosaazahenheptacontane-1,71-dioic acid (non-preferred name)

  • Molecular FormulaC120H199N45O34S2
  • Average mass2880.275 Da
  • Monoisotopic mass2878.466797 Da
  • ChemSpider ID112747936

  • defined stereocentres - 20 of 21 defined stereocentres

More details:

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 708.8±0.5 cm3
#H bond acceptors: 79
#H bond donors: 65
#Freely Rotating Bonds: 108
#Rule of 5 Violations: 3
ACD/LogP: -9.20
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: 1436 Å2
Polarizability: 281.0±0.5 10-24cm3
Surface Tension: 73.5±7.0 dyne/cm
Molar Volume: 1860.3±7.0 cm3

Click to predict properties on the Chemicalize site


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