Ccris 1270

Base Information

• Chemical Name: Ccris 1270
• CAS No.: 88266-67-5
• Molecular Formula: C99H125 N19 O25 S2
• Molecular Weight: 2045.55
• DSSTox Substance ID: DTXSID00236928
• Mol file: 88266-67-5.mol

Synonyms:liblomycin;libromycin;N(1)-(3-((3-(bis((3,4-bis(phenylmethoxy)phenyl)methyl)amino)propyl)methylamino)propyl)bleomycinamide;NK 313;NK313

Chemical Property of Ccris 1270

Chemical Property:

• PSA: 726.95000
• LogP: 7.48660
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 37
• Rotatable Bond Count: 56
• Exact Mass: 2044.85689773
• Heavy Atom Count: 145
• Complexity: 3840

Purity/Quality:

99% ^*data from raw suppliers

LIBLOMYCIN 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and SOx.:;"> x and SOx." target="_blank">Mutation data reported. When heated to decomposition it emits toxic vapors of NOx and SOx.:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCN(C)CCCN(CC7=CC(=C(C=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)CC1=CC(=C(C=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)O
• Isomeric SMILES: CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCN(C)CCCN(CC7=CC(=C(C=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)CC1=CC(=C(C=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)O