2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H91NO10P+ — CID 156993787

About 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993787) has the molecular formula C50H91NO10P+ and a molecular weight of 897.25 g/mol. Its IUPAC name is 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993787
• Molecular Formula: C50H91NO10P+
• Molecular Weight: 897.25 g/mol
• Exact Mass: 896.64
• IUPAC Name: 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO10P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-40-49(54)58-44-46(45-60-62(56,57)59-43-42-51(3,4)5)61-50(55)41-37-39-48(53)47(52)38-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,27,29,33,35,46-48,52-53H,6-13,18-19,22-26,28,30-32,34,36-45H2,1-5H3/p+1/b16-14-,17-15-,21-20-,29-27-,35-33-/t46-,47?,48?/m1/s1
• InChIKey: GMLDUOOOSBJVMD-AKNGRTSPSA-O
• XLogP: 11.97
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.25
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993787) is 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GMLDUOOOSBJVMD-AKNGRTSPSA-O. The full InChI is InChI=1S/C50H90NO10P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-40-49(54)58-44-46(45-60-62(56,57)59-43-42-51(3,4)5)61-50(55)41-37-39-48(53)47(52)38-35-33-31-29-27-19-17-15-13-11-9-7-2/h14-17,20-21,27,29,33,35,46-48,52-53H,6-13,18-19,22-26,28,30-32,34,36-45H2,1-5H3/p+1/b16-14-,17-15-,21-20-,29-27-,35-33-/t46-,47?,48?/m1/s1.

What are the key properties of 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 897.25 g/mol, XLogP of 11.97, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).