Pelagiomicin A

Base Information

• Chemical Name: Pelagiomicin A
• CAS No.: 173485-80-8
• Molecular Formula: C20H21 N3 O6
• Molecular Weight: 399.4
• DSSTox Substance ID: DTXSID60169622
• Nikkaji Number: J794.229J
• Wikidata: Q27135349
• Metabolomics Workbench ID: 111270
• Mol file: 173485-80-8.mol

Synonyms:LL 14352-beta;LL 14I352alpha;pelagiomicin A

Chemical Property of Pelagiomicin A

Chemical Property:

• Vapor Pressure: 1.09E-19mmHg at 25°C
• Boiling Point: 684.7°Cat760mmHg
• PKA: 2.03±0.30(Predicted)
• Flash Point: 367.9°C
• PSA: 144.86000
• Density: 1.403g/cm³
• LogP: 2.33150
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 399.14303540
• Heavy Atom Count: 29
• Complexity: 615

Purity/Quality:

98.5% ^*data from raw suppliers

3-HYDROXY-L-VALINE-(6-CARBOXY-4-METHOXY-1-PHENAZINYL)METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O
• Isomeric SMILES: CC(C)([C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O