[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H82NO9P — CID 156994644

About [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156994644) has the molecular formula C48H82NO9P and a molecular weight of 848.16 g/mol. Its IUPAC name is [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156994644
• Molecular Formula: C48H82NO9P
• Molecular Weight: 848.16 g/mol
• Exact Mass: 847.57
• IUPAC Name: [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC
• InChI: InChI=1S/C48H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-30-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-35-31-27-29-33-37-46-45(58-46)36-32-28-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,28,32,44-46H,6-7,9,11-13,16,19,22,25-27,29-31,33-43H2,1-5H3/b10-8-,15-14-,18-17-,21-20-,24-23-,32-28-/t44-,45?,46?/m1/s1
• InChIKey: UYFWWSCCKUGSSX-AOIMXHTCSA-N
• XLogP: 11.38
• TPSA: 123.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.16
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156994644) is [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UYFWWSCCKUGSSX-AOIMXHTCSA-N. The full InChI is InChI=1S/C48H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-30-34-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-35-31-27-29-33-37-46-45(58-46)36-32-28-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,28,32,44-46H,6-7,9,11-13,16,19,22,25-27,29-31,33-43H2,1-5H3/b10-8-,15-14-,18-17-,21-20-,24-23-,32-28-/t44-,45?,46?/m1/s1.

What are the key properties of [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 848.16 g/mol, XLogP of 11.38, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156994644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).