[2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C77H134O17P2 — CID 138136128

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138136128) has the molecular formula C77H134O17P2 and a molecular weight of 1393.85 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138136128
• Molecular Formula: C77H134O17P2
• Molecular Weight: 1393.85 g/mol
• Exact Mass: 1392.91
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C77H134O17P2/c1-5-9-13-17-21-25-29-32-33-34-35-36-37-40-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-39-31-27-23-19-15-11-7-3)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-42-38-30-26-22-18-14-10-6-2/h9,13,21,25-27,30-33,35-36,40,43,50,54,71-73,78H,5-8,10-12,14-20,22-24,28-29,34,37-39,41-42,44-49,51-53,55-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,25-21-,30-26-,31-27-,33-32-,36-35-,43-40-,54-50-
• InChIKey: CLFBGUREFNZHEA-YDHWMLRBSA-N
• XLogP: 21.22
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.85
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138136128) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is CLFBGUREFNZHEA-YDHWMLRBSA-N. The full InChI is InChI=1S/C77H134O17P2/c1-5-9-13-17-21-25-29-32-33-34-35-36-37-40-43-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-39-31-27-23-19-15-11-7-3)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-41-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-42-38-30-26-22-18-14-10-6-2/h9,13,21,25-27,30-33,35-36,40,43,50,54,71-73,78H,5-8,10-12,14-20,22-24,28-29,34,37-39,41-42,44-49,51-53,55-70H2,1-4H3,(H,83,84)(H,85,86)/b13-9-,25-21-,30-26-,31-27-,33-32-,36-35-,43-40-,54-50-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1393.85 g/mol, XLogP of 21.22, 70 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138136128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).