[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate

C39H71O11P — CID 156966710

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

[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate (PubChem CID 156966710) has the molecular formula C39H71O11P and a molecular weight of 746.96 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate
• PubChem CID: 156966710
• Molecular Formula: C39H71O11P
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.47
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C39H71O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(43)48-30-33(31-49-51(45,46)47)50-39(44)26-22-18-17-20-24-34-35(37(42)29-36(34)41)28-27-32(40)23-19-6-4-2/h27-28,32-35,37,40,42H,3-26,29-31H2,1-2H3,(H2,45,46,47)/b28-27+/t32-,33+,34+,35+,37+/m0/s1
• InChIKey: ZOXPQWMBTNZQLR-KWONSCKJSA-N
• XLogP: 8.44
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	8.44
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-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate (CID 156966710) is [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate.

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

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is ZOXPQWMBTNZQLR-KWONSCKJSA-N. The full InChI is InChI=1S/C39H71O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(43)48-30-33(31-49-51(45,46)47)50-39(44)26-22-18-17-20-24-34-35(37(42)29-36(34)41)28-27-32(40)23-19-6-4-2/h27-28,32-35,37,40,42H,3-26,29-31H2,1-2H3,(H2,45,46,47)/b28-27+/t32-,33+,34+,35+,37+/m0/s1.

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

[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate has a molecular weight of 746.96 g/mol, XLogP of 8.44, 33 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] hexadecanoate is sourced from PubChem (CID 156966710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).