Cerulein 7

Base Information

• Chemical Name: Cerulein 7
• CAS No.: 20994-86-9
• Molecular Formula: C44H55 N9 O14 S2
• Molecular Weight: 998.09
• DSSTox Substance ID: DTXSID20175204
• Wikidata: Q83045476
• Mol file: 20994-86-9.mol

Synonyms:caerulein-7;cerulein 7

Chemical Property of Cerulein 7

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.437g/cm³
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 27
• Exact Mass: 997.33098981
• Heavy Atom Count: 69
• Complexity: 1880

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

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)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)N)O
• Isomeric SMILES: C[C@H]([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)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)N)O