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

C81H136O17P2 — CID 138316721

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

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138316721) has the molecular formula C81H136O17P2 and a molecular weight of 1443.91 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138316721
• Molecular Formula: C81H136O17P2
• Molecular Weight: 1443.91 g/mol
• Exact Mass: 1442.93
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]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)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C81H136O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-27,32-35,37-40,43,47,54,58,75-77,82H,5-8,11-12,15-20,24,28-31,36,41-42,44-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,27-23-,35-32-,38-37-,39-33-,40-34-,47-43-,58-54-
• InChIKey: ZTAGLRVTJQDXRM-NTSQAKPYSA-N
• XLogP: 22.11
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.91
LogP ≤ 5	22.11
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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138316721) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

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

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

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

The InChIKey is ZTAGLRVTJQDXRM-NTSQAKPYSA-N. The full InChI is InChI=1S/C81H136O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h9-10,13-14,21-23,25-27,32-35,37-40,43,47,54,58,75-77,82H,5-8,11-12,15-20,24,28-31,36,41-42,44-46,48-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,25-21-,26-22-,27-23-,35-32-,38-37-,39-33-,40-34-,47-43-,58-54-.

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

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1443.91 g/mol, XLogP of 22.11, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138316721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).