[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate

C42H72O7 — CID 157004197

About [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate

[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate (PubChem CID 157004197) has the molecular formula C42H72O7 and a molecular weight of 689.03 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
• PubChem CID: 157004197
• Molecular Formula: C42H72O7
• Molecular Weight: 689.03 g/mol
• Exact Mass: 688.53
• IUPAC Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C42H72O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-41(46)48-34-38(44)35-49-42(47)29-25-21-20-23-26-36-30-33-40(45)39(36)32-31-37(43)27-22-6-4-2/h20,23,30-33,36-39,43-44H,3-19,21-22,24-29,34-35H2,1-2H3/b23-20-,32-31+/t36-,37-,38-,39+/m0/s1
• InChIKey: IUPIEWPSOFNHSY-ACTFZBAQSA-N
• XLogP: 10.07
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.03
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate (CID 157004197) is [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate?

The InChIKey is IUPIEWPSOFNHSY-ACTFZBAQSA-N. The full InChI is InChI=1S/C42H72O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-41(46)48-34-38(44)35-49-42(47)29-25-21-20-23-26-36-30-33-40(45)39(36)32-31-37(43)27-22-6-4-2/h20,23,30-33,36-39,43-44H,3-19,21-22,24-29,34-35H2,1-2H3/b23-20-,32-31+/t36-,37-,38-,39+/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate?

[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate has a molecular weight of 689.03 g/mol, XLogP of 10.07, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 157004197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).