[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H79O11P — CID 156968825

About [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 156968825) has the molecular formula C44H79O11P and a molecular weight of 815.08 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 156968825
• Molecular Formula: C44H79O11P
• Molecular Weight: 815.08 g/mol
• Exact Mass: 814.54
• IUPAC Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(48)53-35-38(36-54-56(50,51)52)55-44(49)31-27-23-22-25-29-39-40(42(47)34-41(39)46)33-32-37(45)28-24-6-4-2/h22,25,32-33,37-41,45-46H,3-21,23-24,26-31,34-36H2,1-2H3,(H2,50,51,52)/b25-22-,33-32+/t37-,38+,39+,40+,41-/m0/s1
• InChIKey: XATCZKIAWBWWJZ-WGCLLELMSA-N
• XLogP: 10.16
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.08
LogP ≤ 5	10.16
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-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 156968825) is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate.

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

The canonical SMILES for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is XATCZKIAWBWWJZ-WGCLLELMSA-N. The full InChI is InChI=1S/C44H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(48)53-35-38(36-54-56(50,51)52)55-44(49)31-27-23-22-25-29-39-40(42(47)34-41(39)46)33-32-37(45)28-24-6-4-2/h22,25,32-33,37-41,45-46H,3-21,23-24,26-31,34-36H2,1-2H3,(H2,50,51,52)/b25-22-,33-32+/t37-,38+,39+,40+,41-/m0/s1.

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

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 815.08 g/mol, XLogP of 10.16, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 156968825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).