(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

C84H57N3O11 — CID 123561055

About (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne

(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (PubChem CID 123561055) has the molecular formula C84H57N3O11 and a molecular weight of 1284.39 g/mol. Its IUPAC name is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

Molecular Properties

• Compound Name: (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
• PubChem CID: 123561055
• Molecular Formula: C84H57N3O11
• Molecular Weight: 1284.39 g/mol
• Exact Mass: 1283.40
• IUPAC Name: (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)CO)no1.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
• InChI: InChI=1S/C32H32N2O6.C30H2.C22H23NO5/c1-21-19-26(33-40-21)28(35)32(4,38-20-22-15-17-24(18-16-22)23-11-7-5-8-12-23)29(36)34-27(25-13-9-6-10-14-25)31(2,3)39-30(34)37;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-12-19(23-28-15)21(26)22(2,20(25)13-24)27-14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h5-19,27-28,35H,20H2,1-4H3;1-2H;3-12,21,24,26H,13-14H2,1-2H3/t27-,28-,32-;;21-,22+/m0.0/s1
• InChIKey: ZMHDVMQEJCQZEP-ULVZSAFGSA-N
• XLogP: 9.67
• TPSA: 194.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.39
LogP ≤ 5	9.67
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 (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne (CID 123561055) is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne.

What is the SMILES notation for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The canonical SMILES for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)CO)no1.Cc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1.

What is the InChIKey of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

The InChIKey is ZMHDVMQEJCQZEP-ULVZSAFGSA-N. The full InChI is InChI=1S/C32H32N2O6.C30H2.C22H23NO5/c1-21-19-26(33-40-21)28(35)32(4,38-20-22-15-17-24(18-16-22)23-11-7-5-8-12-23)29(36)34-27(25-13-9-6-10-14-25)31(2,3)39-30(34)37;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-12-19(23-28-15)21(26)22(2,20(25)13-24)27-14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h5-19,27-28,35H,20H2,1-4H3;1-2H;3-12,21,24,26H,13-14H2,1-2H3/t27-,28-,32-;;21-,22+/m0.0/s1.

What are the key properties of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne?

(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne has a molecular weight of 1284.39 g/mol, XLogP of 9.67, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne is sourced from PubChem (CID 123561055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).