Bolton hunter-cholecystokinin nonapeptide

Base Information

• Chemical Name: Bolton hunter-cholecystokinin nonapeptide
• CAS No.: 117829-67-1
• Molecular Formula: C55H74 N14 O17 S2
• Molecular Weight: 1267.39
• DSSTox Substance ID: DTXSID60151926
• Mol file: 117829-67-1.mol

Synonyms:3-(4-hydroxy-(125I)iodophenyl)proprionyl-(34-Thr-37-Nle)CCK(31-39);BH-CCK-9;BH-CCK9;Bolton Hunter-cholecystokinin nonapeptide;caerulein, 1-de(5-oxo-proline)-2-arginine-5-valine- (9CI)

Chemical Property of Bolton hunter-cholecystokinin nonapeptide

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: -4.17±0.18(Predicted)
• Flash Point: °C
• Density: 1.52g/cm³
• XLogP3: -3.5
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 37
• Exact Mass: 1266.47977929
• Heavy Atom Count: 88
• Complexity: 2540

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)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)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N)N
• Isomeric SMILES: CC(C)[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)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N