(4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C34H47NO4 — CID 175058031

About (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 175058031) has the molecular formula C34H47NO4 and a molecular weight of 533.75 g/mol. Its IUPAC name is (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 175058031
• Molecular Formula: C34H47NO4
• Molecular Weight: 533.75 g/mol
• Exact Mass: 533.35
• IUPAC Name: (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C34H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-38-31(5-2)33(36)35-29(3)32(39-34(35)37)30-26-23-22-24-27-30/h6-7,9-10,12-13,15-16,18-19,22-24,26-27,29,31-32H,4-5,8,11,14,17,20-21,25,28H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t29-,31?,32-/m0/s1
• InChIKey: IWOVFTUTKBEIPL-BNIDINKESA-N
• XLogP: 8.81
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.75
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 175058031) is (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is IWOVFTUTKBEIPL-BNIDINKESA-N. The full InChI is InChI=1S/C34H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-38-31(5-2)33(36)35-29(3)32(39-34(35)37)30-26-23-22-24-27-30/h6-7,9-10,12-13,15-16,18-19,22-24,26-27,29,31-32H,4-5,8,11,14,17,20-21,25,28H2,1-3H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t29-,31?,32-/m0/s1.

What are the key properties of (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 533.75 g/mol, XLogP of 8.81, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 175058031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).