2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H87NO9P+ — CID 156991997

About 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156991997) has the molecular formula C50H87NO9P+ and a molecular weight of 877.22 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156991997
• Molecular Formula: C50H87NO9P+
• Molecular Weight: 877.22 g/mol
• Exact Mass: 876.61
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-29-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-30-27-24-23-25-28-32-36-40-47(52)39-35-31-13-11-9-7-2/h9,11,17-18,23-24,28,30-32,34-36,40,47-48,52H,6-8,10,12-16,19-22,25-27,29,33,37-39,41-46H2,1-5H3/p+1/b11-9-,18-17-,24-23-,32-28-,34-30-,35-31-,40-36+/t47?,48-/m1/s1
• InChIKey: OHCATOYRUGEGBR-CQQSDTANSA-O
• XLogP: 12.55
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.22
LogP ≤ 5	12.55
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-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156991997) is 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OHCATOYRUGEGBR-CQQSDTANSA-O. The full InChI is InChI=1S/C50H86NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-29-33-37-41-49(53)57-45-48(46-59-61(55,56)58-44-43-51(3,4)5)60-50(54)42-38-34-30-27-24-23-25-28-32-36-40-47(52)39-35-31-13-11-9-7-2/h9,11,17-18,23-24,28,30-32,34-36,40,47-48,52H,6-8,10,12-16,19-22,25-27,29,33,37-39,41-46H2,1-5H3/p+1/b11-9-,18-17-,24-23-,32-28-,34-30-,35-31-,40-36+/t47?,48-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 877.22 g/mol, XLogP of 12.55, 41 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156991997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).