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

C99H61N3O13 — CID 159860739

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

(3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne (PubChem CID 159860739) has the molecular formula C99H61N3O13 and a molecular weight of 1500.58 g/mol. Its IUPAC name is (3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne
• PubChem CID: 159860739
• Molecular Formula: C99H61N3O13
• Molecular Weight: 1500.58 g/mol
• Exact Mass: 1499.42
• IUPAC Name: (3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(-c3ccco3)on2)[C@H]1c1ccccc1.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1cc(-c2ccco2)on1
• InChI: InChI=1S/C38H2.C35H32N2O7.C25H23NO6.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-34(2)30(26-13-8-5-9-14-26)37(33(40)43-34)32(39)35(3,31(38)27-21-29(44-36-27)28-15-10-20-41-28)42-22-23-16-18-25(19-17-23)24-11-6-4-7-12-24;1-25(23(28)15-27,24(29)20-14-22(32-26-20)21-8-5-13-30-21)31-16-17-9-11-19(12-10-17)18-6-3-2-4-7-18;/h1-2H;4-21,30-31,38H,22H2,1-3H3;2-14,24,27,29H,15-16H2,1H3;1H4/t;30-,31-,35-;24-,25+;/m.00./s1
• InChIKey: NRCMDCISLSUEBR-YJGNSIIUSA-N
• XLogP: 12.23
• TPSA: 221.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.58
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne (CID 159860739) is (3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecayne is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(-c3ccco3)on2)[C@H]1c1ccccc1.C[C@@](OCc1ccc(-c2ccccc2)cc1)(C(=O)CO)[C@@H](O)c1cc(-c2ccco2)on1.

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

The InChIKey is NRCMDCISLSUEBR-YJGNSIIUSA-N. The full InChI is InChI=1S/C38H2.C35H32N2O7.C25H23NO6.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-34(2)30(26-13-8-5-9-14-26)37(33(40)43-34)32(39)35(3,31(38)27-21-29(44-36-27)28-15-10-20-41-28)42-22-23-16-18-25(19-17-23)24-11-6-4-7-12-24;1-25(23(28)15-27,24(29)20-14-22(32-26-20)21-8-5-13-30-21)31-16-17-9-11-19(12-10-17)18-6-3-2-4-7-18;/h1-2H;4-21,30-31,38H,22H2,1-3H3;2-14,24,27,29H,15-16H2,1H3;1H4/t;30-,31-,35-;24-,25+;/m.00./s1.

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

(3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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 1500.58 g/mol, XLogP of 12.23, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[5-(furan-2-yl)-1,2-oxazol-3-yl]-1,4-dihydroxy-3-methyl-3-[(4-phenylphenyl)methoxy]butan-2-one;(4S)-3-[(2S,3S)-3-[5-(furan-2-yl)-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one;methane;octatriaconta-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 159860739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).