2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H79NO11P+ — CID 156989849

About 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989849) has the molecular formula C44H79NO11P+ and a molecular weight of 829.09 g/mol. Its IUPAC name is 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989849
• Molecular Formula: C44H79NO11P+
• Molecular Weight: 829.09 g/mol
• Exact Mass: 828.54
• IUPAC Name: 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-33-44(50)56-40(38-55-57(51,52)54-36-35-45(3,4)5)37-53-43(49)34-28-32-42(48)41(47)31-26-22-20-19-21-25-30-39(46)29-24-9-7-2/h13-14,19-22,25-26,30-31,39-42,46-48H,6-12,15-18,23-24,27-29,32-38H2,1-5H3/p+1/b14-13-,21-19-,22-20+,30-25+,31-26+/t39-,40-,41-,42-/m1/s1
• InChIKey: FKMIHPYZSHBSAW-OESLACJFSA-O
• XLogP: 8.60
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.09
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156989849) is 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC[C@@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FKMIHPYZSHBSAW-OESLACJFSA-O. The full InChI is InChI=1S/C44H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-23-27-33-44(50)56-40(38-55-57(51,52)54-36-35-45(3,4)5)37-53-43(49)34-28-32-42(48)41(47)31-26-22-20-19-21-25-30-39(46)29-24-9-7-2/h13-14,19-22,25-26,30-31,39-42,46-48H,6-12,15-18,23-24,27-29,32-38H2,1-5H3/p+1/b14-13-,21-19-,22-20+,30-25+,31-26+/t39-,40-,41-,42-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.09 g/mol, XLogP of 8.60, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).