2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H81NO9P+ — CID 156990839

About 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990839) has the molecular formula C46H81NO9P+ and a molecular weight of 823.13 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990839
• Molecular Formula: C46H81NO9P+
• Molecular Weight: 823.13 g/mol
• Exact Mass: 822.56
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-22-24-28-32-36-43(48)35-31-27-23-13-11-9-7-2/h14-15,17-18,22-23,26-28,31-32,35,43-44,48H,6-13,16,19-21,24-25,29-30,33-34,36-42H2,1-5H3/p+1/b15-14-,18-17-,26-22+,27-23-,32-28-,35-31-/t43-,44+/m0/s1
• InChIKey: HGRMKESLTGTKQX-JLHYDHOZSA-O
• XLogP: 11.21
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.13
LogP ≤ 5	11.21
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156990839) is 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HGRMKESLTGTKQX-JLHYDHOZSA-O. The full InChI is InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-22-24-28-32-36-43(48)35-31-27-23-13-11-9-7-2/h14-15,17-18,22-23,26-28,31-32,35,43-44,48H,6-13,16,19-21,24-25,29-30,33-34,36-42H2,1-5H3/p+1/b15-14-,18-17-,26-22+,27-23-,32-28-,35-31-/t43-,44+/m0/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 823.13 g/mol, XLogP of 11.21, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).