Aralionine A

Base Information

• Chemical Name: Aralionine A
• CAS No.: 21761-48-8
• Molecular Formula: C₃₄H₃₈N₄O₅
• Molecular Weight: 582.7
• DSSTox Substance ID: DTXSID10415141
• Metabolomics Workbench ID: 70341
• Wikidata: Q27105819
• Mol file: 21761-48-8.mol

Synonyms:Aralionine A;21761-48-8;C09999;(2S,3S)-N-[(3R,4S,7S,10Z)-7-benzoyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-methylpentanamide;AC1NQYO7;CHEBI:2801;DTXSID10415141;Q27105819

Chemical Property of Aralionine A

Chemical Property:

• Vapor Pressure: 4.66E-30mmHg at 25°C
• Boiling Point: 861.5°Cat760mmHg
• PKA: 10.34±0.60(Predicted)
• Flash Point: 474.8°C
• PSA: 127.31000
• Density: 1.24g/cm³
• LogP: 5.12810
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 582.28422033
• Heavy Atom Count: 43
• Complexity: 979

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)N(C)C

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