[(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

C47H83O11P — CID 156969760

About [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate

[(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 156969760) has the molecular formula C47H83O11P and a molecular weight of 855.14 g/mol. Its IUPAC name is [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 156969760
• Molecular Formula: C47H83O11P
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.57
• IUPAC Name: [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H83O11P/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/h12-13,25,28,35-36,40-44,48-49H,3-11,14-24,26-27,29-34,37-39H2,1-2H3,(H2,53,54,55)/b13-12-,28-25-,36-35+/t40-,41+,42+,43+,44-/m0/s1
• InChIKey: QCXOCIOMFSSHKF-LMMOENKESA-N
• XLogP: 11.11
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	11.11
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-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate (CID 156969760) is [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[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-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is QCXOCIOMFSSHKF-LMMOENKESA-N. The full InChI is InChI=1S/C47H83O11P/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/h12-13,25,28,35-36,40-44,48-49H,3-11,14-24,26-27,29-34,37-39H2,1-2H3,(H2,53,54,55)/b13-12-,28-25-,36-35+/t40-,41+,42+,43+,44-/m0/s1.

What are the key properties of [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 855.14 g/mol, XLogP of 11.11, 39 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).