Crotoxin B

Base Information

• Chemical Name: Crotoxin B
• CAS No.: 59979-26-9
• Molecular Formula: C149H233N41O60S6
• Molecular Weight: 3751.07302
• DSSTox Substance ID: DTXSID20208687
• Mol file: 59979-26-9.mol

Synonyms:Crotapotin;Crotoxin;Crotoxin A;Crotoxin B

Chemical Property of Crotoxin B

Chemical Property:

• Storage Temp.: −20°C
• XLogP3: -18.2
• Hydrogen Bond Donor Count: 58
• Hydrogen Bond Acceptor Count: 68
• Rotatable Bond Count: 124
• Exact Mass: 3749.4799256
• Heavy Atom Count: 256
• Complexity: 8980

Purity/Quality:

99% ^*data from raw suppliers

CTB ≥98% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 21/22-52/53
• Safety Statements: 36/37-61

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CS)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CS)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCC(=O)N3
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCC(=O)N3