ChemSpider 2D Image | 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-Amino-2-oxoethyl)-9-[(2S)-2-butanyl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-53-(glycylamino)-27-(4-hydrox ybenzyl)-48-(hydroxymethyl)-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17. 7.0~15,19~.0~39,43~]heptapentacont-12-yl]pro | C71H103N23O25S4

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-Amino-2-oxoethyl)-9-[(2S)-2-butanyl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-53-(glycylamino)-27-(4-hydrox ybenzyl)-48-(hydroxymethyl)-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17. 7.015,19.039,43]heptapentacont-12-yl]pro

  • Molecular FormulaC71H103N23O25S4
  • Average mass1806.977 Da
  • Monoisotopic mass1805.637817 Da
  • ChemSpider ID25069922

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-Amino-2-oxoethyl)-9-[(2S)-2-butanyl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-53-(glycylamino)-27-(4-hydrox ;ybenzyl)-48-(hydroxymethyl)-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17. 
7.015,19.039,43]heptapentacont-12-yl]pro [ACD/IUPAC Name]
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-Amino-2-oxoethyl)-9-[(2S)-2-butanyl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-53-(glycylamino)-27-(4-hydrox ;ybenzyl)-48-(hydroxymethyl)-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17. 
7.015,19.039,43]heptapentacont-12-yl]pro [German] [ACD/IUPAC Name]
35,18-(Iminopropanodithiomethano)-5H,28H-dipyrrolo[2,1-m:2',1'-h1][1,2,5,8,11,14,17,20,23,26,29,32,35,38,41]dithiatridecaazacyclotetratetracontine-9,29-diacetic acid, 51-[(2-aminoacetyl)amino]-40-(a minocarbonyl)-21-[3-[(aminoiminomethyl)amino]propyl]-15-(2-amino-2-oxoethyl)-46-(2-carboxyethyl)tetratetracontahydro-32-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-43-[(1S) -1-methylpropyl]-5,8,11,14,17,20,23,28,31,34 [ACD/Index Name]
Acide 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoéthyl)-9-[(2S)-2-butanyl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxyméthyl)-53-(glycylamino)-27-(4- ;hydroxybenzyl)-48-(hydroxyméthyl)-21-(1H-imidazol-4-ylméthyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tétradécaoxo-3,4,55,56-tétrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tétradécaazatétracyclo[ 
31.17.7.015,19.039,43]heptapentacont-12- [French] [ACD/IUPAC Name]
[740980-24-9] [RN]
467428-30-4 [RN]
740980-24-9 [RN]
ACV 1
Conotoxin Vc1.1
Conotoxin Vc1.1 |
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      Sold under license from Dr Bruce Livett Tocris Bioscience 3205

    • Bio Activity:

      ?9?10-selective antagonist Tocris Bioscience 3205
      Acetylcholine (Nicotinic) Receptors Tocris Bioscience 3205
      alpha9alpha10-selective antagonist Tocris Bioscience 3205
      Ion Channels Tocris Bioscience 3205
      Ligand-gated Ion Channels Tocris Bioscience 3205
      Neuronal nicotinic receptor antagonist that displays selectivity for the ?9?10 subtype (IC50 values are 19, 140, 980, 4200 and 7300 nM for ?9?10, ?6/?3?2?3, ?6/?3?4, ?3?4 and ?3?2 subtypes respectivel y). Alleviates neuropathic pain in three rat models of human neuropathic pain and accelerates functional recovery of injured neurons. Tocris Bioscience 3205
      Neuronal nicotinic receptor antagonist that displays selectivity for the ?9?10 subtype (IC50 values are 19, 140, 980, 4200 and 7300 nM for ?9?10, ?6/?3?2?3, ?6/?3?4, ?3?4 and ?3?2 subtypes respectively). Alleviates neuropathic pain in three rat models of human neuropathic pain and accelerates functional recovery of injured neurons. Tocris Bioscience 3205
      Neuronal nicotinic receptor antagonist that displays selectivity for the alpha9alpha10 subtype (IC50 values are 19, 140, 980, 4200 and 7300 nM for alpha9alpha10, alpha6/alpha3beta2beta3, alpha6/alpha3beta4, alpha3beta4 and alpha3beta2 subtypes respectively). Alleviates neuropathic pain in three rat models of human neuropathic pain and accelerates functional recovery of injured neurons. Tocris Bioscience 3205

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.749
Molar Refractivity: 433.0±0.5 cm3
#H bond acceptors: 48
#H bond donors: 29
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -12.25
ACD/LogD (pH 5.5): -14.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 875 Å2
Polarizability: 171.7±0.5 10-24cm3
Surface Tension: 83.1±7.0 dyne/cm
Molar Volume: 1063.9±7.0 cm3

Click to predict properties on the Chemicalize site


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