2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C51H89NO10P+ — CID 156994053

About 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994053) has the molecular formula C51H89NO10P+ and a molecular weight of 907.24 g/mol. Its IUPAC name is 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994053
• Molecular Formula: C51H89NO10P+
• Molecular Weight: 907.24 g/mol
• Exact Mass: 906.62
• IUPAC Name: 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC
• InChI: InChI=1S/C51H88NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-35-41-50(55)59-45-49(46-61-63(57,58)60-44-43-52(3,4)5)62-51(56)42-36-40-48(54)39-34-30-27-25-26-29-33-38-47(53)37-32-9-7-2/h13-14,16-17,19-20,26-27,29-30,33-34,38-39,47-49,53-54H,6-12,15,18,21-25,28,31-32,35-37,40-46H2,1-5H3/p+1/b14-13-,17-16-,20-19-,29-26-,30-27-,38-33+,39-34+/t47-,48-,49-/m1/s1
• InChIKey: DYKPNMBEJJMXTP-CHBMHJFASA-O
• XLogP: 11.91
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.24
LogP ≤ 5	11.91
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)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156994053) is 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCCC.

What is the InChIKey of 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DYKPNMBEJJMXTP-CHBMHJFASA-O. The full InChI is InChI=1S/C51H88NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-35-41-50(55)59-45-49(46-61-63(57,58)60-44-43-52(3,4)5)62-51(56)42-36-40-48(54)39-34-30-27-25-26-29-33-38-47(53)37-32-9-7-2/h13-14,16-17,19-20,26-27,29-30,33-34,38-39,47-49,53-54H,6-12,15,18,21-25,28,31-32,35-37,40-46H2,1-5H3/p+1/b14-13-,17-16-,20-19-,29-26-,30-27-,38-33+,39-34+/t47-,48-,49-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 907.24 g/mol, XLogP of 11.91, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-3-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).