ChemSpider 2D Image | (3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-Amino-15-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-9-(4-hydroxybenzyl)-12-(1-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,
33-decaoxotetratriacontahydro-1H-pyrrolo[2,1-b_1_][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontine-24-carboxylic acid | C48H73N13O17S3

(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-Amino-15-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-9-(4-hydroxybenzyl)-12-(1-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30, 33-decaoxotetratriacontahydro-1H-pyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontine-24-carboxylic acid

  • Molecular FormulaC48H73N13O17S3
  • Average mass1200.365 Da
  • Monoisotopic mass1199.440918 Da
  • ChemSpider ID29785020
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-Amino-15-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-9-(4-hydroxybenzyl)-12-(1-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30, ;33-decaoxotetratriacontahydro-1H-pyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontin-24-carbonsäure [German] [ACD/IUPAC Name]
(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-Amino-15-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-18-(2-carboxyethyl)-9-(4-hydroxybenzyl)-12-(1-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30, ;33-decaoxotetratriacontahydro-1H-pyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontine-24-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontine-18-propanoic acid, 29-amino-15-(4-aminobutyl)-32-(2-amino-2-oxoethyl)-24-carboxytetratriacontahydro-12-(1-hydrox ;yethyl)-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylthio)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-, (3S,9S,12S,15S,18S,24R,29R,32S,37aS)- [ACD/Index Name]
Acide (3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(2-amino-2-oxoéthyl)-18-(2-carboxyéthyl)-9-(4-hydroxybenzyl)-12-(1-hydroxyéthyl)-3-[2-(méthylsulfanyl)éthyl]-1,4,7,10,13,16,19, ;22,30,33-décaoxotétratriacontahydro-1H-pyrrolo[2,1-b1][1,2,5,8,11,14,17,20,23,26,29,32]dithiadécaazacyclopentatriacontine-24-carboxylique [French] [ACD/IUPAC Name]
[1203586-72-4]
1203586-72-4 [RN]
Cyclotraxin B
Not available

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Antagonist of TrkB receptors; inhibits BDNF-induced TrkB activity (IC50 = 0.30 nM). Allosterically alters TrkB receptor conformation but does not alter BDNF binding. Prevents BDNF-induced cold allodyn ia in mice. Also shown to exhibit putative anxiolytic properties in mice. Tocris Bioscience 5062
      Antagonist of TrkB receptors; inhibits BDNF-induced TrkB activity (IC50 = 0.30 nM). Allosterically alters TrkB receptor conformation but does not alter BDNF binding. Prevents BDNF-induced cold allodynia in mice. Also shown to exhibit putative anxiolytic properties in mice. Tocris Bioscience 5062
      Enzyme-Linked Receptors Tocris Bioscience 5062
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5062
      Trk Receptors Tocris Bioscience 5062
      TrkB receptor antagonist Tocris Bioscience 5062

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1734.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 290.0±3.0 kJ/mol
Flash Point: 1003.0±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 296.3±0.4 cm3
#H bond acceptors: 30
#H bond donors: 19
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -8.92
ACD/LogD (pH 5.5): -10.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 568 Å2
Polarizability: 117.4±0.5 10-24cm3
Surface Tension: 88.0±5.0 dyne/cm
Molar Volume: 805.9±5.0 cm3

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