[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate

C37H47NO9 — CID 3360595

About [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate (PubChem CID 3360595) has the molecular formula C37H47NO9 and a molecular weight of 649.78 g/mol. Its IUPAC name is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate
• PubChem CID: 3360595
• Molecular Formula: C37H47NO9
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.33
• IUPAC Name: [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate
• SMILES: COC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(OC(C)=O)C(=O)C=C(C(=O)CCCCCCCCCCO)c1cccc(C)c1
• InChI: InChI=1S/C37H47NO9/c1-26-16-15-19-29(22-26)31(32(41)20-13-8-6-4-5-7-9-14-21-39)24-33(42)34(47-27(2)40)35(45-3)36(43)38-30(25-46-37(38)44)23-28-17-11-10-12-18-28/h10-12,15-19,22,24,30,34-35,39H,4-9,13-14,20-21,23,25H2,1-3H3
• InChIKey: PKAKKRAUNWSGOA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 136.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The IUPAC name of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate (CID 3360595) is [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate.

What is the SMILES notation for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The canonical SMILES for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate is COC(C(=O)N1C(=O)OCC1Cc1ccccc1)C(OC(C)=O)C(=O)C=C(C(=O)CCCCCCCCCCO)c1cccc(C)c1.

What is the InChIKey of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

The InChIKey is PKAKKRAUNWSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO9/c1-26-16-15-19-29(22-26)31(32(41)20-13-8-6-4-5-7-9-14-21-39)24-33(42)34(47-27(2)40)35(45-3)36(43)38-30(25-46-37(38)44)23-28-17-11-10-12-18-28/h10-12,15-19,22,24,30,34-35,39H,4-9,13-14,20-21,23,25H2,1-3H3.

What are the key properties of [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate?

[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate has a molecular weight of 649.78 g/mol, XLogP of 5.56, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-17-hydroxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxoheptadec-5-en-3-yl] acetate is sourced from PubChem (CID 3360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).