[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

C36H65O11P — CID 156970862

About [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate (PubChem CID 156970862) has the molecular formula C36H65O11P and a molecular weight of 704.88 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] 11-methyldodecanoate.

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] 11-methyldodecanoate
• PubChem CID: 156970862
• Molecular Formula: C36H65O11P
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.43
• IUPAC Name: [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C36H65O11P/c1-4-5-13-19-29(37)23-24-32-31(33(38)25-34(32)39)20-15-11-12-16-21-35(40)45-26-30(27-46-48(42,43)44)47-36(41)22-17-10-8-6-7-9-14-18-28(2)3/h23-24,28-33,37-38H,4-22,25-27H2,1-3H3,(H2,42,43,44)/b24-23+/t29-,30+,31+,32+,33-/m0/s1
• InChIKey: JPVXSYKFNYLLCK-MRDLSIQNSA-N
• XLogP: 7.12
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	7.12
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] 11-methyldodecanoate?

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] 11-methyldodecanoate (CID 156970862) is [(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate.

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] 11-methyldodecanoate?

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] 11-methyldodecanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC(C)C.

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] 11-methyldodecanoate?

The InChIKey is JPVXSYKFNYLLCK-MRDLSIQNSA-N. The full InChI is InChI=1S/C36H65O11P/c1-4-5-13-19-29(37)23-24-32-31(33(38)25-34(32)39)20-15-11-12-16-21-35(40)45-26-30(27-46-48(42,43)44)47-36(41)22-17-10-8-6-7-9-14-18-28(2)3/h23-24,28-33,37-38H,4-22,25-27H2,1-3H3,(H2,42,43,44)/b24-23+/t29-,30+,31+,32+,33-/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] 11-methyldodecanoate?

[(2R)-1-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 11-methyldodecanoate has a molecular weight of 704.88 g/mol, XLogP of 7.12, 29 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] 11-methyldodecanoate is sourced from PubChem (CID 156970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).