4-Deoxybullatanocin

Base Information

• Chemical Name: 4-Deoxybullatanocin
• CAS No.: 158515-34-5
• Molecular Formula: C37H66 O7
• DSSTox Substance ID: DTXSID601099713
• Nikkaji Number: J2.417.007A
• Wikidata: Q105299711
• Mol file: 158515-34-5.mol

Synonyms:4-Deoxybullatanocin;DTXSID601099713;(5S)-3-[9-[(2R,5S)-5-[(1S,4R)-1,4-Dihydroxy-4-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxyundecyl]-2-furanyl]butyl]tetrahydro-2-furanyl]nonyl]-5-methyl-2(5H)-furanone;158515-34-5

Chemical Property of 4-Deoxybullatanocin

Chemical Property:

• XLogP3: 9.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 25
• Exact Mass: 622.48085444
• Heavy Atom Count: 44
• Complexity: 801

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCCCC3=CC(OC3=O)C)O)O)O
• Isomeric SMILES: CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O