3,7-Didesmethylmicrocystin LR

Base Information

• Chemical Name: 3,7-Didesmethylmicrocystin LR
• CAS No.: 126268-88-0
• Molecular Formula: C47H70N10O12
• Molecular Weight: 967.1185
• DSSTox Substance ID: DTXSID501046111
• Nikkaji Number: J529.406A
• Metabolomics Workbench ID: 161382
• Mol file: 126268-88-0.mol

Synonyms:3,7-DDMC LR;3,7-didesmethylmicrocystin LR

Chemical Property of 3,7-Didesmethylmicrocystin LR

Chemical Property:

• Refractive Index: 1.605
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 373.86000
• Density: 1.32g/cm³
• LogP: 3.36210
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 15
• Exact Mass: 966.51746771
• Heavy Atom Count: 69
• Complexity: 1930

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Microcystin
• Canonical SMILES: CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
• Isomeric SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C