2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H81NO9P+ — CID 156996683

About 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996683) has the molecular formula C44H81NO9P+ and a molecular weight of 799.10 g/mol. Its IUPAC name is 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996683
• Molecular Formula: C44H81NO9P+
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.56
• IUPAC Name: 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-37-51-39-43(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-30-34-42(47)33-28-24-23-27-32-41(46)31-26-22-13-11-9-7-2/h22-24,26-29,32-33,37,41-43,46-47H,6-21,25,30-31,34-36,38-40H2,1-5H3/p+1/b24-23+,26-22-,32-27+,33-28-,37-29+/t41-,42-,43+/m0/s1
• InChIKey: DTNXRUNPBLKCDS-UCKUFEOHSA-O
• XLogP: 10.45
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996683) is 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DTNXRUNPBLKCDS-UCKUFEOHSA-O. The full InChI is InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-37-51-39-43(40-53-55(49,50)52-38-36-45(3,4)5)54-44(48)35-30-34-42(47)33-28-24-23-27-32-41(46)31-26-22-13-11-9-7-2/h22-24,26-29,32-33,37,41-43,46-47H,6-21,25,30-31,34-36,38-40H2,1-5H3/p+1/b24-23+,26-22-,32-27+,33-28-,37-29+/t41-,42-,43+/m0/s1.

What are the key properties of 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 799.10 g/mol, XLogP of 10.45, 38 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-3-[(E)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).