2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H79NO10P+ — CID 134812336

About 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134812336) has the molecular formula C44H79NO10P+ and a molecular weight of 813.09 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134812336
• Molecular Formula: C44H79NO10P+
• Molecular Weight: 813.09 g/mol
• Exact Mass: 812.54
• IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\CC1C(=O)C=CC1/C=C/C(O)CCCCC
• InChI: InChI=1S/C44H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(48)52-36-40(37-54-56(50,51)53-35-34-45(3,4)5)55-44(49)29-25-21-20-23-27-41-38(31-33-42(41)47)30-32-39(46)26-22-9-7-2/h20,23,30-33,38-41,46H,6-19,21-22,24-29,34-37H2,1-5H3/p+1/b23-20-,32-30+/t38?,39?,40-,41?/m1/s1
• InChIKey: LZWBRRLOGAPWCI-VPEUXQEKSA-O
• XLogP: 9.75
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.09
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134812336) is 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\CC1C(=O)C=CC1/C=C/C(O)CCCCC.

What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LZWBRRLOGAPWCI-VPEUXQEKSA-O. The full InChI is InChI=1S/C44H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(48)52-36-40(37-54-56(50,51)53-35-34-45(3,4)5)55-44(49)29-25-21-20-23-27-41-38(31-33-42(41)47)30-32-39(46)26-22-9-7-2/h20,23,30-33,38-41,46H,6-19,21-22,24-29,34-37H2,1-5H3/p+1/b23-20-,32-30+/t38?,39?,40-,41?/m1/s1.

What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 813.09 g/mol, XLogP of 9.75, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134812336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).