Anthopleurin B

Base Information

• Chemical Name: Anthopleurin B
• CAS No.: 72067-68-6
• Molecular Formula: C231H344 N68 O63 S6
• Molecular Weight: 5274.01086
• DSSTox Substance ID: DTXSID70222398
• Mol file: 72067-68-6.mol

Synonyms:anthopleurin B

Chemical Property of Anthopleurin B

Chemical Property:

• XLogP3: -20
• Hydrogen Bond Donor Count: 75
• Hydrogen Bond Acceptor Count: 77
• Rotatable Bond Count: 159
• Exact Mass: 5272.4196010
• Heavy Atom Count: 368
• Complexity: 13300

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CO)C(=O)NCC(=O)NC(CS)C(=O)N6CCCC6C(=O)NC(CO)C(=O)NCC(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CN=CN9)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)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)C1CCCN1C(=O)C(CCCNC(=N)N)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)C1CCCN1C(=O)C(C(C)C)NC(=O)CN
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC9=CN=CN9)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)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]1CCCN1C(=O)[C@H](CCCNC(=N)N)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]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN