[(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate

C31H35NO8 — CID 6668045

About [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate

[(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate (PubChem CID 6668045) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate
• PubChem CID: 6668045
• Molecular Formula: C31H35NO8
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)C=CC(=O)CCCCCCO)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H35NO8/c1-22(34)40-29(28(36)18-17-25(35)16-10-2-3-11-19-33)26(20-23-12-6-4-7-13-23)30(37)32-27(21-39-31(32)38)24-14-8-5-9-15-24/h4-9,12-15,17-18,26-27,29,33H,2-3,10-11,16,19-21H2,1H3/t26-,27+,29-/m0/s1
• InChIKey: PQRSOUZCNSGYMS-GKRYNVPLSA-N
• XLogP: 4.13
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.13
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-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate?

The IUPAC name of [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate (CID 6668045) is [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate?

The canonical SMILES for [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)C=CC(=O)CCCCCCO)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.

What is the InChIKey of [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate?

The InChIKey is PQRSOUZCNSGYMS-GKRYNVPLSA-N. The full InChI is InChI=1S/C31H35NO8/c1-22(34)40-29(28(36)18-17-25(35)16-10-2-3-11-19-33)26(20-23-12-6-4-7-13-23)30(37)32-27(21-39-31(32)38)24-14-8-5-9-15-24/h4-9,12-15,17-18,26-27,29,33H,2-3,10-11,16,19-21H2,1H3/t26-,27+,29-/m0/s1.

What are the key properties of [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate?

[(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate has a molecular weight of 549.62 g/mol, XLogP of 4.13, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate is sourced from PubChem (CID 6668045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).