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

C37H67O11P — CID 156966401

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

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate (PubChem CID 156966401) has the molecular formula C37H67O11P and a molecular weight of 718.91 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] tetradecanoate.

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] tetradecanoate
• PubChem CID: 156966401
• Molecular Formula: C37H67O11P
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.44
• IUPAC Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=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/C37H67O11P/c1-3-5-7-8-9-10-11-12-13-14-20-24-37(42)48-31(29-47-49(43,44)45)28-46-36(41)23-19-16-15-18-22-32-33(35(40)27-34(32)39)26-25-30(38)21-17-6-4-2/h25-26,30-34,38-39H,3-24,27-29H2,1-2H3,(H2,43,44,45)/b26-25+/t30-,31+,32+,33+,34-/m0/s1
• InChIKey: AFOREOYAUISNHV-BYRNECNGSA-N
• XLogP: 7.66
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	7.66
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] tetradecanoate?

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] tetradecanoate (CID 156966401) is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate.

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] tetradecanoate?

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] tetradecanoate is CCCCCCCCCCCCCC(=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] tetradecanoate?

The InChIKey is AFOREOYAUISNHV-BYRNECNGSA-N. The full InChI is InChI=1S/C37H67O11P/c1-3-5-7-8-9-10-11-12-13-14-20-24-37(42)48-31(29-47-49(43,44)45)28-46-36(41)23-19-16-15-18-22-32-33(35(40)27-34(32)39)26-25-30(38)21-17-6-4-2/h25-26,30-34,38-39H,3-24,27-29H2,1-2H3,(H2,43,44,45)/b26-25+/t30-,31+,32+,33+,34-/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] tetradecanoate?

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetradecanoate has a molecular weight of 718.91 g/mol, XLogP of 7.66, 31 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] tetradecanoate is sourced from PubChem (CID 156966401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).