ChemSpider 2D Image | N-{[(4R,7S,10R,16R,22R,25S)-25-Amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-seryl-L-arginyl-L-leucyl-L-m
ethionyl-L-tyrosyl-N-[(4R,7S)-4-({(2S)-1-[(2-{[(2S)-1-{[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p
entaazacycloicosan-19-yl]amino}-3-hydroxy-1- | C102H172N36O32S7

N-{[(4R,7S,10R,16R,22R,25S)-25-Amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-seryl-L-arginyl-L-leucyl-L-m ethionyl-L-tyrosyl-N-[(4R,7S)-4-({(2S)-1-[(2-{[(2S)-1-{[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p entaazacycloicosan-19-yl]amino}-3-hydroxy-1-

  • Molecular FormulaC102H172N36O32S7
  • Average mass2639.134 Da
  • Monoisotopic mass2637.098389 Da
  • ChemSpider ID23253181
  • defined stereocentres - 22 of 22 defined stereocentres


More details:






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

L-α-Asparagine, N-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacos-4-yl]carbonyl]-L-seryl-L-ar ginyl-L-leucyl-L-methionyl-L-tyrosyl-N-[(4R,7S)-4-[[[(1S)-1-[[[2-[[(1S)-2-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-4-(aminocarbonyl)-16-[3-[(aminoiminomethyl)amino]propyl]-13-(hydroxymethyl)-6,9,12,15,1 8-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazac [ACD/Index Name]
N-{[(4R,7S,10R,16R,22R,25S)-25-Amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-seryl-L-arginyl-L-leucyl-L-m ethionyl-L-tyrosyl-N-[(4R,7S)-4-({(2S)-1-[(2-{[(2S)-1-{[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p entaazacycloicosan-19-yl]amino}-3-hydroxy-1- [ACD/IUPAC Name]
N-{[(4R,7S,10R,16R,22R,25S)-25-Amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-seryl-L-arginyl-L-leucyl-L-m ethionyl-L-tyrosyl-N-[(4R,7S)-4-({(2S)-1-[(2-{[(2S)-1-{[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p entaazacycloicosan-19-yl]amino}-3-hydroxy-1- [German] [ACD/IUPAC Name]
N-{[(4R,7S,10R,16R,22R,25S)-25-Amino-7,16,22-tris(4-aminobutyl)-10-méthyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-séryl-L-arginyl-L-leucyl-L-m éthionyl-L-tyrosyl-N-[(4R,7S)-4-({(2S)-1-[(2-{[(2S)-1-{[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxyméthyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-p entaazacycloicosan-19-yl]amino}-3-hydroxy-1- [French] [ACD/IUPAC Name]
CHEMBL439485
ω-Conotoxin

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 642.1±0.5 cm3
#H bond acceptors: 68
#H bond donors: 50
#Freely Rotating Bonds: 60
#Rule of 5 Violations: 3
ACD/LogP: -11.09
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: 1316 Å2
Polarizability: 254.5±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 1643.8±7.0 cm3

Click to predict properties on the Chemicalize site






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