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

C47H87O11P — CID 156969722

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

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate (PubChem CID 156969722) has the molecular formula C47H87O11P and a molecular weight of 859.18 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate
• PubChem CID: 156969722
• Molecular Formula: C47H87O11P
• Molecular Weight: 859.18 g/mol
• Exact Mass: 858.60
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H87O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-34-47(52)58-41(39-57-59(53,54)55)38-56-46(51)33-29-26-25-28-32-42-43(45(50)37-44(42)49)36-35-40(48)31-27-6-4-2/h35-36,40-43,45,48,50H,3-34,37-39H2,1-2H3,(H2,53,54,55)/b36-35+/t40-,41+,42+,43+,45+/m0/s1
• InChIKey: CHXBWMHSZXCLQD-NBTSLHBMSA-N
• XLogP: 11.56
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.18
LogP ≤ 5	11.56
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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate (CID 156969722) is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate.

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

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

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

The InChIKey is CHXBWMHSZXCLQD-NBTSLHBMSA-N. The full InChI is InChI=1S/C47H87O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-34-47(52)58-41(39-57-59(53,54)55)38-56-46(51)33-29-26-25-28-32-42-43(45(50)37-44(42)49)36-35-40(48)31-27-6-4-2/h35-36,40-43,45,48,50H,3-34,37-39H2,1-2H3,(H2,53,54,55)/b36-35+/t40-,41+,42+,43+,45+/m0/s1.

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

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate has a molecular weight of 859.18 g/mol, XLogP of 11.56, 41 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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156969722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).