Unii-X644P85kur

Base Information

• Chemical Name: Unii-X644P85kur
• CAS No.: 24345-16-2
• Deprecated CAS: 11049-84-6,16812-94-5,28883-82-1,30797-89-8
• Molecular Formula: C79H131 N31 O24 S4
• Molecular Weight: 2027.65
• European Community (EC) Number: 246-182-7
• DSSTox Substance ID: DTXSID70897227
• Wikidata: Q417260
• Wikipedia: Apamin
• Mol file: 24345-16-2.mol

Synonyms:Apamin

Chemical Property of Unii-X644P85kur

Chemical Property:

• Refractive Index: 1.724
• Boiling Point: 847.17°C (rough estimate)
• PSA: 1021.52000
• Density: 1.63
• LogP: -0.31540
• Storage Temp.: −20°C
• Solubility.: 0.05 M acetic acid: 5 mg/mL, clear, colorless to faintly ye
• XLogP3: -13.4
• Hydrogen Bond Donor Count: 31
• Hydrogen Bond Acceptor Count: 33
• Rotatable Bond Count: 37
• Exact Mass: 2025.8866089
• Heavy Atom Count: 138
• Complexity: 4320

Purity/Quality:

99% ^*data from raw suppliers

Apamin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CNC=N4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N
• Isomeric SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)[C@@H](C)O)CCC(=O)O)C)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N)CCCNC(=N)N)CCCNC(=N)N
• Uses: Apamin has been used: As a selective inhibitor of small conductance (SKCa) channels in HEK cells.To inhibit endothelium-derived relaxing factor (EDHF) mediated responses.To block small-conductance Ca2-activated K current (ISK) in electrophysiological studies in hyperstriatum ventrale, pars caudalis (HVc) neurons.