Emodepside

Base Information

• Chemical Name: Emodepside
• CAS No.: 155030-63-0
• Molecular Formula: C60H90 N6 O14
• Molecular Weight: 1119.39
• European Community (EC) Number: 604-993-7
• UNII: YZ647Y5GC9
• DSSTox Substance ID: DTXSID50165799
• Nikkaji Number: J2.466.295K
• Wikipedia: Emodepside
• Wikidata: Q1339032
• NCI Thesaurus Code: C90726
• Metabolomics Workbench ID: 152607
• ChEMBL ID: CHEMBL2104404
• Mol file: 155030-63-0.mol

Synonyms:emodepside

Chemical Property of Emodepside

Chemical Property:

• Boiling Point: 1219.3±65.0 °C(Predicted)
• PKA: 5.34±0.40(Predicted)
• PSA: 211.38000
• Density: 1.104±0.06 g/cm3(Predicted)
• LogP: 5.21960
• Storage Temp.: 2-8°C
• XLogP3: 9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 1118.65150157
• Heavy Atom Count: 80
• Complexity: 1900

Purity/Quality:

99% ^*data from raw suppliers

Emodepside >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
• Isomeric SMILES: C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
• Recent ClinicalTrials: Efficacy and Safety of Emodepside in Adolescents and Adults Infected With Hookworm