Anthopleurin-A

Base Information

• Chemical Name: Anthopleurin-A
• CAS No.: 60880-63-9
• Molecular Formula: C220H326 N64 O67 S6
• Molecular Weight: 5131.72
• European Community (EC) Number: 686-421-6
• DSSTox Substance ID: DTXSID70209725
• Mol file: 60880-63-9.mol

Synonyms:anthopleurin a;anthopleurin-A;anthopleurotoxin A

Chemical Property of Anthopleurin-A

Chemical Property:

• Storage Temp.: −20°C
• XLogP3: -22.8
• Hydrogen Bond Donor Count: 76
• Hydrogen Bond Acceptor Count: 79
• Rotatable Bond Count: 153
• Exact Mass: 5042.2399649
• Heavy Atom Count: 350
• Complexity: 12500

Purity/Quality:

99%+, ^*data from raw suppliers

Toxin A, Clostridium Difficile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)CNC(=O)C(CO)NC(=O)C7CCCN7C(=O)C(CS)NC(=O)CNC(=O)C(CO)NC(=O)C8CCCN8C(=O)C(CC9=CC=C(C=C9)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CN
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CN