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Chemical structure of Charybdotoxin

GC17272

Charybdotoxin

Also known as (2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(1R,4S,7R,12R,15S,18S,21S,24S,27S,30S,33S,36S,42S,45R,50R,53S,56S,59S,62S,65S,68R,75S,78S,81S,84S,89S,92S,95S)-42,62,75,78-tetrakis(4-aminobutyl)-50-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-27,81-bis(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-4,18,36-tris(3-carbamimidamidopropyl)-65-(2-carboxyethyl)-30,53,56-tris[(1R)-1-hydroxyethyl]-33,59,92-tris(hydroxymethyl)-24-(1H-imidazol-5-ylmethyl)-89-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-84-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,93,96-octacosaoxo-95-propan-2-yl-9,10,47,48,70,71-hexathia-3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,94,97-octacosazatricyclo[43.27.14.1112,68]heptanonacontane-7-carbonyl]amino]propanoyl]amino]propanoic acid

inhibitor of the big conductance Ca2+-activated K+ channel

ChemicalCAS95751-30-7MW4295.95FormulaC176H277N57O55S7
CAS number
95751-30-7
Molecular weight
4295.95
Formula
C176H277N57O55S7
Solubility
Soluble in Water
InChIKey
CNVQLPPZGABUCM-LIGYZCPXSA-N
Catalogue number
GC17272
Brand
GLPBIO
Computed properties PubChem CID 56842037 · XLogP -21 · TPSA 2040 Ų · H-bond donors 68
XLogP
-21
TPSA
2040 Ų
H-bond donors
68
H-bond acceptors
70
Rotatable bonds
84
Heavy atoms
295

SMILES C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CCCCN)CC(=O)N)CCSC)CCCCN)CCCNC(=N)N)CO)[C@@H](C)O)CC(=O)N)CC6=CN=CN6)CC(C)C)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CNC8=CC=CC=C87)CO)C(C)C)C(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)N[C@@H](CO)C(=O)O)CCCNC(=N)N)CCC(=O)O)CCCCN)CO)[C@@H](C)O)O

Computed descriptors from PubChem (CID 56842037), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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