Found 1 result

Search term: NSQLIUXCMFBZME-GDABCYKPSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (3S,6S,9S,12S,15R)-1-{(4S,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52S)-52-{[(2S,5S,8S,11S,14S,17S)-17-Amino-8,11-bis{3-[(diaminomethylene)amino]propyl}-18-hydroxy-2,5-bis(hydroxymethyl)-14-isobutyl-4,
7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oyl]amino}-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-34-(carboxymethyl)-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl)
-10-isobutyl-22-methyl-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-
yl}-3-(2-amino-2-oxoethyl)-9-benzyl-12-{3-[(diaminomethylene)amino]propyl}-15-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid (non-preferred name) | C127H203N45O39S3

(3S,6S,9S,12S,15R)-1-{(4S,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52S)-52-{[(2S,5S,8S,11S,14S,17S)-17-Amino-8,11-bis{3-[(diaminomethylene)amino]propyl}-18-hydroxy-2,5-bis(hydroxymethyl)-14-isobutyl-4, 7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaoctadecan-1-oyl]amino}-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-2-butanyl]-34-(carboxymethyl)-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl) -10-isobutyl-22-methyl-37-[2-(methylsulfanyl)ethyl]-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4- yl}-3-(2-amino-2-oxoethyl)-9-benzyl-12-{3-[(diaminomethylene)amino]propyl}-15-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid (non-preferred name)

  • Molecular FormulaC127H203N45O39S3
  • Average mass3080.444 Da
  • Monoisotopic mass3078.444580 Da
  • ChemSpider ID24684733
  • defined stereocentres - 24 of 24 defined stereocentres


More details:






Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 755.5±0.0 cm3
#H bond acceptors: 84
#H bond donors: 61
#Freely Rotating Bonds: 77
#Rule of 5 Violations: 3
ACD/LogP: -13.25
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: 1492 Å2
Polarizability: 299.5±0.0 10-24cm3
Surface Tension: 72.4±0.0 dyne/cm
Molar Volume: 1979.6±0.0 cm3

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