2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H85NO10P+ — CID 156994287

About 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994287) has the molecular formula C52H85NO10P+ and a molecular weight of 915.22 g/mol. Its IUPAC name is 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994287
• Molecular Formula: C52H85NO10P+
• Molecular Weight: 915.22 g/mol
• Exact Mass: 914.59
• IUPAC Name: 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C52H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-37-43-52(57)63-50(47-62-64(58,59)61-45-44-53(3,4)5)46-60-51(56)42-36-28-26-25-27-33-39-49(55)41-35-31-30-34-40-48(54)38-32-9-7-2/h9,12-13,15-16,18-19,21-22,26-28,30-35,40-41,48-50,54-55H,6-8,10-11,14,17,20,23-25,29,36-39,42-47H2,1-5H3/p+1/b13-12-,16-15-,19-18-,22-21-,28-26-,31-30-,32-9-,33-27-,40-34+,41-35+/t48-,49+,50-/m1/s1
• InChIKey: PYUYZKFPHCUCFD-PDTRSGBASA-O
• XLogP: 11.63
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.22
LogP ≤ 5	11.63
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156994287) is 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PYUYZKFPHCUCFD-PDTRSGBASA-O. The full InChI is InChI=1S/C52H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-37-43-52(57)63-50(47-62-64(58,59)61-45-44-53(3,4)5)46-60-51(56)42-36-28-26-25-27-33-39-49(55)41-35-31-30-34-40-48(54)38-32-9-7-2/h9,12-13,15-16,18-19,21-22,26-28,30-35,40-41,48-50,54-55H,6-8,10-11,14,17,20,23-25,29,36-39,42-47H2,1-5H3/p+1/b13-12-,16-15-,19-18-,22-21-,28-26-,31-30-,32-9-,33-27-,40-34+,41-35+/t48-,49+,50-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 915.22 g/mol, XLogP of 11.63, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).