2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H83NO9P+ — CID 156990410

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990410) has the molecular formula C46H83NO9P+ and a molecular weight of 825.14 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990410
• Molecular Formula: C46H83NO9P+
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.58
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H82NO9P/c1-6-8-9-10-11-12-13-14-15-18-22-25-28-31-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-27-24-21-19-16-17-20-23-26-29-32-36-43(48)35-7-2/h12-13,16,19-20,23-24,27,29,32,43-44,48H,6-11,14-15,17-18,21-22,25-26,28,30-31,33-42H2,1-5H3/p+1/b13-12-,19-16-,23-20-,27-24-,32-29-/t43?,44-/m1/s1
• InChIKey: QSEVJFSOILMRNK-NUYBAPOVSA-O
• XLogP: 11.44
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156990410) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QSEVJFSOILMRNK-NUYBAPOVSA-O. The full InChI is InChI=1S/C46H82NO9P/c1-6-8-9-10-11-12-13-14-15-18-22-25-28-31-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-27-24-21-19-16-17-20-23-26-29-32-36-43(48)35-7-2/h12-13,16,19-20,23-24,27,29,32,43-44,48H,6-11,14-15,17-18,21-22,25-26,28,30-31,33-42H2,1-5H3/p+1/b13-12-,19-16-,23-20-,27-24-,32-29-/t43?,44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 825.14 g/mol, XLogP of 11.44, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).