[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate

C48H84O7 — CID 157006273

About [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate

[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006273) has the molecular formula C48H84O7 and a molecular weight of 773.19 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006273
• Molecular Formula: C48H84O7
• Molecular Weight: 773.19 g/mol
• Exact Mass: 772.62
• IUPAC Name: [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H84O7/c1-4-6-25-32-43(50)36-37-45-42(35-38-46(45)51)31-27-23-24-29-34-48(53)55-44(39-49)40-54-47(52)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49-50H,4-22,24-26,28-34,39-40H2,1-3H3/b27-23-,37-36+/t41?,42-,43-,44-,45+/m0/s1
• InChIKey: CXJIUQYFFCHETD-KYMPZJGGSA-N
• XLogP: 12.27
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.19
LogP ≤ 5	12.27
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)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate (CID 157006273) is [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is CXJIUQYFFCHETD-KYMPZJGGSA-N. The full InChI is InChI=1S/C48H84O7/c1-4-6-25-32-43(50)36-37-45-42(35-38-46(45)51)31-27-23-24-29-34-48(53)55-44(39-49)40-54-47(52)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49-50H,4-22,24-26,28-34,39-40H2,1-3H3/b27-23-,37-36+/t41?,42-,43-,44-,45+/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

[(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 773.19 g/mol, XLogP of 12.27, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).