[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate

C38H69O11P — CID 156966609

About [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate (PubChem CID 156966609) has the molecular formula C38H69O11P and a molecular weight of 732.93 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate
• PubChem CID: 156966609
• Molecular Formula: C38H69O11P
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.46
• IUPAC Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H69O11P/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(43)49-32(30-48-50(44,45)46)29-47-37(42)24-20-17-16-19-23-33-34(36(41)28-35(33)40)27-26-31(39)22-18-6-4-2/h26-27,31-35,39-40H,3-25,28-30H2,1-2H3,(H2,44,45,46)/b27-26+/t31-,32+,33+,34+,35-/m0/s1
• InChIKey: PESBLHXLADQAOU-YAJLFCDBSA-N
• XLogP: 8.05
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	8.05
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)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate (CID 156966609) is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate?

The InChIKey is PESBLHXLADQAOU-YAJLFCDBSA-N. The full InChI is InChI=1S/C38H69O11P/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(43)49-32(30-48-50(44,45)46)29-47-37(42)24-20-17-16-19-23-33-34(36(41)28-35(33)40)27-26-31(39)22-18-6-4-2/h26-27,31-35,39-40H,3-25,28-30H2,1-2H3,(H2,44,45,46)/b27-26+/t31-,32+,33+,34+,35-/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate?

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate has a molecular weight of 732.93 g/mol, XLogP of 8.05, 32 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 156966609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).