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

C48H85O10P — CID 156970596

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

[(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156970596) has the molecular formula C48H85O10P and a molecular weight of 853.17 g/mol. Its IUPAC name is [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156970596
• Molecular Formula: C48H85O10P
• Molecular Weight: 853.17 g/mol
• Exact Mass: 852.59
• IUPAC Name: [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H85O10P/c1-4-6-25-32-43(49)36-37-45-42(35-38-46(45)50)31-27-23-24-28-33-47(51)56-39-44(40-57-59(53,54)55)58-48(52)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49H,4-22,24-26,28-34,39-40H2,1-3H3,(H2,53,54,55)/b27-23-,37-36+/t41?,42-,43-,44+,45+/m0/s1
• InChIKey: AOIYPLPSUAFSTJ-KALGGLAXSA-N
• XLogP: 12.38
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.17
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate (CID 156970596) is [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate.

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

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

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

The InChIKey is AOIYPLPSUAFSTJ-KALGGLAXSA-N. The full InChI is InChI=1S/C48H85O10P/c1-4-6-25-32-43(49)36-37-45-42(35-38-46(45)50)31-27-23-24-28-33-47(51)56-39-44(40-57-59(53,54)55)58-48(52)34-29-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49H,4-22,24-26,28-34,39-40H2,1-3H3,(H2,53,54,55)/b27-23-,37-36+/t41?,42-,43-,44+,45+/m0/s1.

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

[(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 853.17 g/mol, XLogP of 12.38, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156970596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).