7-Desmethylmicrocystin LR

Base Information

• Chemical Name: 7-Desmethylmicrocystin LR
• CAS No.: 134842-07-2
• Molecular Formula: C₄₈H₇₂N₁₀O₁₂
• Molecular Weight: 981.159
• European Community (EC) Number: 808-400-4
• DSSTox Substance ID: DTXSID101046169
• Mol file: 134842-07-2.mol

Synonyms:7-desmethylmicrocystin LR

Chemical Property of 7-Desmethylmicrocystin LR

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 3.03±0.70(Predicted)
• Flash Point: °C
• PSA: 349.43000
• Density: 1.31g/cm³
• LogP: 3.97840
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 15
• Exact Mass: 980.53311777
• Heavy Atom Count: 70
• Complexity: 1960

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(NC(=O)C(NC(=O)C(C(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)C)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@H]([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)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C