2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H79NO11P+ — CID 156994883

About 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994883) has the molecular formula C50H79NO11P+ and a molecular weight of 901.15 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994883
• Molecular Formula: C50H79NO11P+
• Molecular Weight: 901.15 g/mol
• Exact Mass: 900.54
• IUPAC Name: 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC[C@H](O)[C@@H](O)/C=C\C=C/C=C/C=C/[C@H](O)C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-39-50(56)62-46(44-61-63(57,58)60-42-41-51(3,4)5)43-59-49(55)40-34-38-48(54)47(53)37-32-28-26-25-27-31-36-45(52)35-30-9-7-2/h8-10,12-13,15-16,18-19,21-22,24-32,36-37,45-48,52-54H,6-7,11,14,17,20,23,33-35,38-44H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-,22-21-,27-25+,28-26-,29-24-,30-9-,36-31+,37-32-/t45-,46-,47+,48+/m1/s1
• InChIKey: BGDHKXFPFBQWSW-PFBOHPJSSA-O
• XLogP: 9.59
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.15
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156994883) is 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC[C@H](O)[C@@H](O)/C=C\C=C/C=C/C=C/[C@H](O)C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BGDHKXFPFBQWSW-PFBOHPJSSA-O. The full InChI is InChI=1S/C50H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-33-39-50(56)62-46(44-61-63(57,58)60-42-41-51(3,4)5)43-59-49(55)40-34-38-48(54)47(53)37-32-28-26-25-27-31-36-45(52)35-30-9-7-2/h8-10,12-13,15-16,18-19,21-22,24-32,36-37,45-48,52-54H,6-7,11,14,17,20,23,33-35,38-44H2,1-5H3/p+1/b10-8-,13-12-,16-15-,19-18-,22-21-,27-25+,28-26-,29-24-,30-9-,36-31+,37-32-/t45-,46-,47+,48+/m1/s1.

What are the key properties of 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 901.15 g/mol, XLogP of 9.59, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).