9beta-Aspartic acid ceruletide

Base Information

• Chemical Name: 9beta-Aspartic acid ceruletide
• CAS No.: 81456-41-9
• Molecular Formula: C58H73N13O21S2
• Molecular Weight: 1352.40472
• Mol file: 81456-41-9.mol

Synonyms:9-beta-Asp-ceruletide;9-beta-aspartic acid ceruletide;caerulein, beta-Asp(9)-;ceruletide, beta-Asp(9)-;ceruletide, beta-aspartic acid-

Chemical Property of 9beta-Aspartic acid ceruletide

Chemical Property:

• XLogP3: -3
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 38
• Exact Mass: 1351.44853874
• Heavy Atom Count: 94
• Complexity: 2840

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)NC(CC3=CC=CC=C3)C(=O)N)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O
• Isomeric SMILES: CC([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O

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