(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne

C99H71N3O11 — CID 123633504

About (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne

(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne (PubChem CID 123633504) has the molecular formula C99H71N3O11 and a molecular weight of 1478.67 g/mol. Its IUPAC name is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne.

Molecular Properties

• Compound Name: (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne
• PubChem CID: 123633504
• Molecular Formula: C99H71N3O11
• Molecular Weight: 1478.67 g/mol
• Exact Mass: 1477.51
• IUPAC Name: (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCc1ccc(-c2ccc(CO[C@](C)(C(=O)CO)[C@@H](O)c3cc(C)on3)cc2)cc1.CCCc1ccc(-c2ccc(CO[C@](C)(C(=O)N3C(=O)OC(C)(C)[C@@H]3c3ccccc3)[C@@H](O)c3cc(C)on3)cc2)cc1
• InChI: InChI=1S/C39H4.C35H38N2O6.C25H29NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-10-24-13-17-26(18-14-24)27-19-15-25(16-20-27)22-41-35(5,31(38)29-21-23(2)43-36-29)32(39)37-30(28-11-8-7-9-12-28)34(3,4)42-33(37)40;1-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-30-25(3,23(28)15-27)24(29)22-14-17(2)31-26-22/h1H,2H3;7-9,11-21,30-31,38H,6,10,22H2,1-5H3;6-14,24,27,29H,4-5,15-16H2,1-3H3/t;30-,31-,35-;24-,25+/m.00/s1
• InChIKey: VFQZXSJWRQAQQW-DBSNLLQZSA-N
• XLogP: 11.98
• TPSA: 194.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.67
LogP ≤ 5	11.98
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-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne?

The IUPAC name of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne (CID 123633504) is (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne.

What is the SMILES notation for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne?

The canonical SMILES for (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCc1ccc(-c2ccc(CO[C@](C)(C(=O)CO)[C@@H](O)c3cc(C)on3)cc2)cc1.CCCc1ccc(-c2ccc(CO[C@](C)(C(=O)N3C(=O)OC(C)(C)[C@@H]3c3ccccc3)[C@@H](O)c3cc(C)on3)cc2)cc1.

What is the InChIKey of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne?

The InChIKey is VFQZXSJWRQAQQW-DBSNLLQZSA-N. The full InChI is InChI=1S/C39H4.C35H38N2O6.C25H29NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6-10-24-13-17-26(18-14-24)27-19-15-25(16-20-27)22-41-35(5,31(38)29-21-23(2)43-36-29)32(39)37-30(28-11-8-7-9-12-28)34(3,4)42-33(37)40;1-4-5-18-6-10-20(11-7-18)21-12-8-19(9-13-21)16-30-25(3,23(28)15-27)24(29)22-14-17(2)31-26-22/h1H,2H3;7-9,11-21,30-31,38H,6,10,22H2,1-5H3;6-14,24,27,29H,4-5,15-16H2,1-3H3/t;30-,31-,35-;24-,25+/m.00/s1.

What are the key properties of (3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne?

(3S,4S)-1,4-dihydroxy-3-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-[[4-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne has a molecular weight of 1478.67 g/mol, XLogP of 11.98, 20 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-(4-propylphenyl)phenyl]methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-propylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;nonatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne is sourced from PubChem (CID 123633504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).