ChemSpider 2D Image | Linaclotide | C59H79N15O21S6


  • Molecular FormulaC59H79N15O21S6
  • Average mass1526.736 Da
  • Monoisotopic mass1525.389893 Da
  • ChemSpider ID17314504
  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

851199-59-2 [RN]
Constella [Trade name]
Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr (disulfide bridge: 1-6; 2-10; 5-13)
L-cysteinyl-L-cysteinyl-L-α-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine cyclic (1->6),(2->10),(5->13)-tris(disulfide)
linaclotida [Spanish] [INN]
linaclotide [French] [INN]
linaclotidum [Latin] [INN]
Linzess [Trade name]
N-({(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-Amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-30-(4-hydroxybenzyl)-44-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecao ;xo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[,33.07,11]dopentacont-38-yl}carbonyl)-L-tyrosin [German] [ACD/IUPAC Name]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys<smallsup>1</smallsup> and Cys<smallsup>6</smallsup>, between Cys<smallsup>2</smallsup> and Cys<smallsup>10</smallsup>, and between Cys<smallsup>5</smallsup> and Cys<smallsup>13</smallsup>. Used for treatment of irritable bowel syndrome accompanied by constipation. ChEBI CHEBI:68551

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

Density: 1.6±0.1 g/cm3
Boiling Point: 2045.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 359.1±3.0 kJ/mol
Flash Point: 1190.5±34.3 °C
Index of Refraction: 1.712
Molar Refractivity: 373.2±0.4 cm3
#H bond acceptors: 36
#H bond donors: 21
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -5.84
ACD/LogD (pH 5.5): -9.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 726 Å2
Polarizability: 147.9±0.5 10-24cm3
Surface Tension: 100.7±5.0 dyne/cm
Molar Volume: 952.7±5.0 cm3

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