[2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C83H140O17P2 — CID 138261145

About [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138261145) has the molecular formula C83H140O17P2 and a molecular weight of 1471.96 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138261145
• Molecular Formula: C83H140O17P2
• Molecular Weight: 1471.96 g/mol
• Exact Mass: 1470.96
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]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\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H140O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-27,33-36,38-41,45,48,56,60,77-79,84H,5-8,11-12,15-20,24,28-32,37,42-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,25-21-,26-22-,27-23-,36-33-,39-38-,40-34-,41-35-,48-45-,60-56-
• InChIKey: SIWOSGGPRTWARJ-VWMXELIBSA-N
• XLogP: 22.89
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.96
LogP ≤ 5	22.89
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-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138261145) is [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]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-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]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\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is SIWOSGGPRTWARJ-VWMXELIBSA-N. The full InChI is InChI=1S/C83H140O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-27,33-36,38-41,45,48,56,60,77-79,84H,5-8,11-12,15-20,24,28-32,37,42-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,14-10-,25-21-,26-22-,27-23-,36-33-,39-38-,40-34-,41-35-,48-45-,60-56-.

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1471.96 g/mol, XLogP of 22.89, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138261145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).