(4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H47NO4 — CID 122198488

About (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 122198488) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 122198488
• Molecular Formula: C26H47NO4
• Molecular Weight: 437.67 g/mol
• Exact Mass: 437.35
• IUPAC Name: (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: C/C(=C\[C@H](C)[C@H](O)CCCCCCCCCCC(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C26H47NO4/c1-19(2)15-13-11-9-7-8-10-12-14-16-24(28)21(5)17-22(6)25(29)27-23(20(3)4)18-31-26(27)30/h17,19-21,23-24,28H,7-16,18H2,1-6H3/b22-17+/t21-,23+,24+/m0/s1
• InChIKey: ZPNMXDWOXDZXIO-DGCVZGFGSA-N
• XLogP: 6.49
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 122198488) is (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is C/C(=C\[C@H](C)[C@H](O)CCCCCCCCCCC(C)C)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is ZPNMXDWOXDZXIO-DGCVZGFGSA-N. The full InChI is InChI=1S/C26H47NO4/c1-19(2)15-13-11-9-7-8-10-12-14-16-24(28)21(5)17-22(6)25(29)27-23(20(3)4)18-31-26(27)30/h17,19-21,23-24,28H,7-16,18H2,1-6H3/b22-17+/t21-,23+,24+/m0/s1.

What are the key properties of (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 437.67 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122198488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).