2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H83NO10P+ — CID 156996797

About 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996797) has the molecular formula C44H83NO10P+ and a molecular weight of 817.12 g/mol. Its IUPAC name is 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996797
• Molecular Formula: C44H83NO10P+
• Molecular Weight: 817.12 g/mol
• Exact Mass: 816.57
• IUPAC Name: 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCC/C=C/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)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-33-52-39(37-55-56(50,51)54-34-32-45(3,4)5)36-53-44(49)29-25-21-20-24-28-40-41(43(48)35-42(40)47)31-30-38(46)27-23-9-7-2/h26,30-31,33,38-41,43,46,48H,6-25,27-29,32,34-37H2,1-5H3/p+1/b31-30+,33-26+/t38-,39+,40+,41+,43+/m0/s1
• InChIKey: ZAGLWBQQLXNDAD-UGWHEUPASA-O
• XLogP: 9.76
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.12
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996797) is 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C/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)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZAGLWBQQLXNDAD-UGWHEUPASA-O. The full InChI is InChI=1S/C44H82NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-22-26-33-52-39(37-55-56(50,51)54-34-32-45(3,4)5)36-53-44(49)29-25-21-20-24-28-40-41(43(48)35-42(40)47)31-30-38(46)27-23-9-7-2/h26,30-31,33,38-41,43,46,48H,6-25,27-29,32,34-37H2,1-5H3/p+1/b31-30+,33-26+/t38-,39+,40+,41+,43+/m0/s1.

What are the key properties of 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 817.12 g/mol, XLogP of 9.76, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(E)-hexadec-1-enoxy]-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).