[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C85H140O17P2 — CID 138132871

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138132871) has the molecular formula C85H140O17P2 and a molecular weight of 1495.99 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138132871
• Molecular Formula: C85H140O17P2
• Molecular Weight: 1495.99 g/mol
• Exact Mass: 1494.96
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]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\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-47-51-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-45-42-40-38-36-33-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-50-46-43-34-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,32-36,39-43,47-48,51-52,58,60,62,64,79-81,86H,5-8,11-12,15-20,23-24,27-31,37-38,44-46,49-50,53-57,59,61,63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,25-21-,26-22-,35-32-,36-33-,41-39-,42-40-,43-34-,51-47-,52-48-,62-58-,64-60-
• InChIKey: CBCSAZHXUIVBPE-DCQSPWNQSA-N
• XLogP: 23.22
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1495.99
LogP ≤ 5	23.22
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138132871) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]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\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is CBCSAZHXUIVBPE-DCQSPWNQSA-N. The full InChI is InChI=1S/C85H140O17P2/c1-5-9-13-17-21-25-29-32-35-37-39-41-44-47-51-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-45-42-40-38-36-33-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-49-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-50-46-43-34-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,32-36,39-43,47-48,51-52,58,60,62,64,79-81,86H,5-8,11-12,15-20,23-24,27-31,37-38,44-46,49-50,53-57,59,61,63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,25-21-,26-22-,35-32-,36-33-,41-39-,42-40-,43-34-,51-47-,52-48-,62-58-,64-60-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1495.99 g/mol, XLogP of 23.22, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138132871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).