Cinodine II

Base Information

• Chemical Name: Cinodine II
• CAS No.: 60830-75-3
• Molecular Formula: C37H59N13O13
• Molecular Weight: 893.94
• UNII: 3P9D2455VP
• Nikkaji Number: J39.029A
• Wikidata: Q27257853
• NCI Thesaurus Code: C90681
• Metabolomics Workbench ID: 103644
• Mol file: 60830-75-3.mol

Synonyms:Cinodine II;60830-75-3;UNII-3P9D2455VP;LL-BM123 gamma, (Z)-;3P9D2455VP;Antibiotic LL-BM123 gamma, (Z)-;(E)-N-(3-((4-aminobutyl)amino)propyl)-3-(4-(((2R,3R,4S,5S,6R)-3-guanidino-4-hydroxy-5-(3-((2S,3R,4R,5R)-4-hydroxy-5-(((3aS,6S,7R,7aR)-2-oxo-7-ureidohexahydro-2H-pyrano[4,3-d]oxazol-6-yl)oxy)-3-ureidotetrahydro-2H-pyran-2-yl)ureido)-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylamide;LL-BMgamma2;LL-BM123 gamma, (E)-;NIOSH/CB9438000;CINODINE .GAMMA.(SUB 2);ANTIBIOTIC BM-123.GAMMA.2;C36H59N13O13;Antibiotic LL-BM123 gamma, (E)-;(E)-3-[4-[(2R,3R,4S,5S,6R)-5-[[(2S,3R,4R,5R)-5-[[(3aS,6S,7R,7aR)-7-(carbamoylamino)-2-oxo-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-6-yl]oxy]-3-(carbamoylamino)-4-hydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]-N-[3-(4-aminobutylamino)propyl]prop-2-enamide;CB94380000;Q27257853

Chemical Property of Cinodine II

Chemical Property:

• PSA: 405.36000
• Density: 1.7g/cm³
• LogP: 1.51410
• XLogP3: -5.3
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 19
• Exact Mass: 893.43552899
• Heavy Atom Count: 63
• Complexity: 1600

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)OC4C(C5C(CO4)OC(=O)N5)NC(=O)N)O)NC(=O)N
• Isomeric SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)N[C@@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]4[C@@H]([C@@H]5[C@@H](CO4)OC(=O)N5)NC(=O)N)O)NC(=O)N