[(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate

C33H39NO8 — CID 6709396

About [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate

[(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate (PubChem CID 6709396) has the molecular formula C33H39NO8 and a molecular weight of 577.67 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate
• PubChem CID: 6709396
• Molecular Formula: C33H39NO8
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)C=C(C(=O)CCCCO)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C33H39NO8/c1-21(2)28-20-41-33(40)34(28)32(39)27(18-24-12-6-5-7-13-24)31(42-23(4)36)30(38)19-26(29(37)15-8-9-16-35)25-14-10-11-22(3)17-25/h5-7,10-14,17,19,21,27-28,31,35H,8-9,15-16,18,20H2,1-4H3/t27-,28+,31-/m0/s1
• InChIKey: DQWAZZSTJFLVHK-QXIHQKPUSA-N
• XLogP: 4.47
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate?

The IUPAC name of [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate (CID 6709396) is [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate?

The canonical SMILES for [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)C=C(C(=O)CCCCO)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate?

The InChIKey is DQWAZZSTJFLVHK-QXIHQKPUSA-N. The full InChI is InChI=1S/C33H39NO8/c1-21(2)28-20-41-33(40)34(28)32(39)27(18-24-12-6-5-7-13-24)31(42-23(4)36)30(38)19-26(29(37)15-8-9-16-35)25-14-10-11-22(3)17-25/h5-7,10-14,17,19,21,27-28,31,35H,8-9,15-16,18,20H2,1-4H3/t27-,28+,31-/m0/s1.

What are the key properties of [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate?

[(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate has a molecular weight of 577.67 g/mol, XLogP of 4.47, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-benzyl-11-hydroxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]undec-5-en-3-yl] acetate is sourced from PubChem (CID 6709396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).