[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C81H138O17P2 — CID 138148430

About [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138148430) has the molecular formula C81H138O17P2 and a molecular weight of 1445.93 g/mol. Its IUPAC name is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138148430
• Molecular Formula: C81H138O17P2
• Molecular Weight: 1445.93 g/mol
• Exact Mass: 1444.94
• IUPAC Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (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)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C81H138O17P2/c1-5-9-13-17-21-25-29-32-34-36-37-39-41-44-47-50-54-58-62-66-78(83)91-71-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-42-31-27-23-19-15-11-7-3)72-92-79(84)65-61-57-53-49-46-43-40-38-35-33-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-27,31-35,37,39,44,47,54,58,75-77,82H,5-8,11-12,15-20,23-24,28-30,36,38,40-43,45-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,31-27-,34-32-,35-33-,39-37-,47-44-,58-54-
• InChIKey: DXDFMYCGLKDGLG-SNKQMLIASA-N
• XLogP: 22.33
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.93
LogP ≤ 5	22.33
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 [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138148430) is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (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)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DXDFMYCGLKDGLG-SNKQMLIASA-N. The full InChI is InChI=1S/C81H138O17P2/c1-5-9-13-17-21-25-29-32-34-36-37-39-41-44-47-50-54-58-62-66-78(83)91-71-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-42-31-27-23-19-15-11-7-3)72-92-79(84)65-61-57-53-49-46-43-40-38-35-33-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-27,31-35,37,39,44,47,54,58,75-77,82H,5-8,11-12,15-20,23-24,28-30,36,38,40-43,45-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,31-27-,34-32-,35-33-,39-37-,47-44-,58-54-.

What are the key properties of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1445.93 g/mol, XLogP of 22.33, 72 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138148430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).