2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H77NO9P+ — CID 156991339

About 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156991339) has the molecular formula C46H77NO9P+ and a molecular weight of 819.09 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156991339
• Molecular Formula: C46H77NO9P+
• Molecular Weight: 819.09 g/mol
• Exact Mass: 818.53
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CC(O)/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H76NO9P/c1-6-8-10-11-12-13-14-15-16-17-22-25-28-31-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-27-24-21-19-18-20-23-26-29-32-36-43(48)35-9-7-2/h8-10,12-13,15-16,18-19,23-24,26-27,29,32,35,43-44,48H,6-7,11,14,17,20-22,25,28,30-31,33-34,36-42H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-,26-23-,27-24-,32-29+,35-9-/t43?,44-/m1/s1
• InChIKey: GOEFLPXIWUFAHR-FLVDOUHVSA-O
• XLogP: 10.76
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.09
LogP ≤ 5	10.76
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)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156991339) is 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CC(O)/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GOEFLPXIWUFAHR-FLVDOUHVSA-O. The full InChI is InChI=1S/C46H76NO9P/c1-6-8-10-11-12-13-14-15-16-17-22-25-28-31-34-38-46(50)56-44(42-55-57(51,52)54-40-39-47(3,4)5)41-53-45(49)37-33-30-27-24-21-19-18-20-23-26-29-32-36-43(48)35-9-7-2/h8-10,12-13,15-16,18-19,23-24,26-27,29,32,35,43-44,48H,6-7,11,14,17,20-22,25,28,30-31,33-34,36-42H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-,26-23-,27-24-,32-29+,35-9-/t43?,44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 819.09 g/mol, XLogP of 10.76, 36 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,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156991339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).