dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C116H55F2N3O11 — CID 123272934

About dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 123272934) has the molecular formula C116H55F2N3O11 and a molecular weight of 1704.72 g/mol. Its IUPAC name is dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 123272934
• Molecular Formula: C116H55F2N3O11
• Molecular Weight: 1704.72 g/mol
• Exact Mass: 1703.38
• IUPAC Name: dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
• InChI: InChI=1S/C62H2.C32H31FN2O6.C22H22FNO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20-18-26(34-41-20)28(36)32(4,39-19-21-10-12-22(13-11-21)23-14-16-25(33)17-15-23)29(37)35-27(24-8-6-5-7-9-24)31(2,3)40-30(35)38;1-14-11-19(24-29-14)21(27)22(2,20(26)12-25)28-13-15-3-5-16(6-4-15)17-7-9-18(23)10-8-17/h1-2H;5-18,27-28,36H,19H2,1-4H3;3-11,21,25,27H,12-13H2,1-2H3/t;27-,28-,32-;21-,22+/m.00/s1
• InChIKey: WKOWFQCCQQDVCF-OFMIKHCHSA-N
• XLogP: 10.01
• TPSA: 194.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.72
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 123272934) is dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)CO)no1.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(F)cc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1.

What is the InChIKey of dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

The InChIKey is WKOWFQCCQQDVCF-OFMIKHCHSA-N. The full InChI is InChI=1S/C62H2.C32H31FN2O6.C22H22FNO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-20-18-26(34-41-20)28(36)32(4,39-19-21-10-12-22(13-11-21)23-14-16-25(33)17-15-23)29(37)35-27(24-8-6-5-7-9-24)31(2,3)40-30(35)38;1-14-11-19(24-29-14)21(27)22(2,20(26)12-25)28-13-15-3-5-16(6-4-15)17-7-9-18(23)10-8-17/h1-2H;5-18,27-28,36H,19H2,1-4H3;3-11,21,25,27H,12-13H2,1-2H3/t;27-,28-,32-;21-,22+/m.00/s1.

What are the key properties of dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?

dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 1704.72 g/mol, XLogP of 10.01, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61-hentriacontayne;(3S,4S)-3-[[4-(4-fluorophenyl)phenyl]methoxy]-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)butan-2-one;(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123272934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).