2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H81NO10P+ — CID 101206051

About 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101206051) has the molecular formula C44H81NO10P+ and a molecular weight of 815.10 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 101206051
• Molecular Formula: C44H81NO10P+
• Molecular Weight: 815.10 g/mol
• Exact Mass: 814.56
• IUPAC Name: 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO
• InChI: InChI=1S/C44H80NO10P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-43(46)51-39-42(40-53-56(49,50)52-38-37-45(3,4)5)54-44(47)36-32-28-25-22-19-16-17-20-23-26-30-34-41(55-48)33-29-9-7-2/h16-17,22-23,25-26,30,34,41-42H,6-15,18-21,24,27-29,31-33,35-40H2,1-5H3,(H-,48,49,50)/p+1/b17-16-,25-22-,26-23-,34-30+/t41-,42+/m0/s1
• InChIKey: NKOMIWQFJZNTNB-ZLFRFVNCSA-O
• XLogP: 11.38
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.10
LogP ≤ 5	11.38
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101206051) is 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO.

What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NKOMIWQFJZNTNB-ZLFRFVNCSA-O. The full InChI is InChI=1S/C44H80NO10P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-43(46)51-39-42(40-53-56(49,50)52-38-37-45(3,4)5)54-44(47)36-32-28-25-22-19-16-17-20-23-26-30-34-41(55-48)33-29-9-7-2/h16-17,22-23,25-26,30,34,41-42H,6-15,18-21,24,27-29,31-33,35-40H2,1-5H3,(H-,48,49,50)/p+1/b17-16-,25-22-,26-23-,34-30+/t41-,42+/m0/s1.

What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 815.10 g/mol, XLogP of 11.38, 39 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-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101206051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).