[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate

C38H67O11P — CID 156966538

About [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate

[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate (PubChem CID 156966538) has the molecular formula C38H67O11P and a molecular weight of 730.92 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate
• PubChem CID: 156966538
• Molecular Formula: C38H67O11P
• Molecular Weight: 730.92 g/mol
• Exact Mass: 730.44
• IUPAC Name: [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C38H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-37(42)47-29-32(30-48-50(44,45)46)49-38(43)25-21-17-16-19-23-33-34(36(41)28-35(33)40)27-26-31(39)22-18-6-4-2/h16,19,26-27,31-34,36,39,41H,3-15,17-18,20-25,28-30H2,1-2H3,(H2,44,45,46)/b19-16-,27-26+/t31-,32+,33+,34+,36+/m0/s1
• InChIKey: MQFRWMYIQUPANE-UBDFMIOSSA-N
• XLogP: 7.82
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.92
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate (CID 156966538) is [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

The InChIKey is MQFRWMYIQUPANE-UBDFMIOSSA-N. The full InChI is InChI=1S/C38H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-37(42)47-29-32(30-48-50(44,45)46)49-38(43)25-21-17-16-19-23-33-34(36(41)28-35(33)40)27-26-31(39)22-18-6-4-2/h16,19,26-27,31-34,36,39,41H,3-15,17-18,20-25,28-30H2,1-2H3,(H2,44,45,46)/b19-16-,27-26+/t31-,32+,33+,34+,36+/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate?

[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate has a molecular weight of 730.92 g/mol, XLogP of 7.82, 31 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] pentadecanoate is sourced from PubChem (CID 156966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).