2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H85NO9P+ — CID 156996957

About 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996957) has the molecular formula C48H85NO9P+ and a molecular weight of 851.18 g/mol. Its IUPAC name is 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996957
• Molecular Formula: C48H85NO9P+
• Molecular Weight: 851.18 g/mol
• Exact Mass: 850.60
• IUPAC Name: 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-24-27-34-41-55-47(44-58-59(53,54)57-42-40-49(3,4)5)43-56-48(52)39-33-28-32-38-46(51)37-31-26-23-21-22-25-30-36-45(50)35-29-9-7-2/h9,22-23,25-26,29-32,34,36-38,41,45-47,50-51H,6-8,10-21,24,27-28,33,35,39-40,42-44H2,1-5H3/p+1/b25-22-,26-23-,29-9-,36-30+,37-31+,38-32-,41-34+/t45-,46-,47-/m1/s1
• InChIKey: JZQZUMTVLZWGJL-QMSOFUSESA-O
• XLogP: 11.56
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996957) is 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JZQZUMTVLZWGJL-QMSOFUSESA-O. The full InChI is InChI=1S/C48H84NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-24-27-34-41-55-47(44-58-59(53,54)57-42-40-49(3,4)5)43-56-48(52)39-33-28-32-38-46(51)37-31-26-23-21-22-25-30-36-45(50)35-29-9-7-2/h9,22-23,25-26,29-32,34,36-38,41,45-47,50-51H,6-8,10-21,24,27-28,33,35,39-40,42-44H2,1-5H3/p+1/b25-22-,26-23-,29-9-,36-30+,37-31+,38-32-,41-34+/t45-,46-,47-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 851.18 g/mol, XLogP of 11.56, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy-2-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).