(5S)-3-[(13R)-13-[(2R,2'S,5R,5'R)-5'-[(1R,5S)-1,5-Dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-2(5H)-furanone

Base Information

• Chemical Name: (5S)-3-[(13R)-13-[(2R,2'S,5R,5'R)-5'-[(1R,5S)-1,5-Dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-2(5H)-furanone
• CAS No.: 168113-64-2
• Molecular Formula: C37H66 O7
• DSSTox Substance ID: DTXSID101101202
• Nikkaji Number: J669.417I
• Wikidata: Q104973481
• Mol file: 168113-64-2.mol

Synonyms:Asitribin;DTXSID101101202;(5S)-3-[(13R)-13-[(2R,2'S,5R,5'R)-5'-[(1R,5S)-1,5-Dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-2(5H)-furanone;168113-64-2

Chemical Property of (5S)-3-[(13R)-13-[(2R,2'S,5R,5'R)-5'-[(1R,5S)-1,5-Dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-2(5H)-furanone

Chemical Property:

• XLogP3: 9.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 25
• Exact Mass: 622.48085444
• Heavy Atom Count: 44
• Complexity: 801

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MSDS Files:

Useful:

• Canonical SMILES: CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O)O
• Isomeric SMILES: CCCCCC[C@@H](CCC[C@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O

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