Apalcillin

Base Information

• Chemical Name: Apalcillin
• CAS No.: 63469-19-2
• Molecular Formula: C25H23 N5 O6 S
• Molecular Weight: 521.5466
• UNII: 3373RT9U7A
• DSSTox Substance ID: DTXSID601016509
• Nikkaji Number: J19.221J
• Wikidata: Q15633259
• NCI Thesaurus Code: C76217
• Metabolomics Workbench ID: 57839
• ChEMBL ID: CHEMBL3306902
• Mol file: 63469-19-2.mol

Synonyms:apacillin;apalcillin;apalcillin sodium;apalcillin, sodium salt, (2S-(2alpha,5alpha,6beta(R*)))-isomer;apalcillin, sodium salt, (2S-(2alpha,5alpha,6beta(S*)))-isomer;apalcillin, sodium salt, (2S-(2alpha,5alpha,6beta))-isomer;APCC antibiotic;PC 904;PC-904

Chemical Property of Apalcillin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 925.4°C at 760 mmHg
• Flash Point: 513.5°C
• PSA: 187.12000
• Density: 1.55g/cm³
• LogP: 2.15790
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 521.13690464
• Heavy Atom Count: 37
• Complexity: 1040

Purity/Quality:

99% ^*data from raw suppliers

APALCILLIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CNC5=C(C4=O)N=CC=C5)C(=O)O)C
• Uses: Antibacterial.
• Therapeutic Function: Antibacterial

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