[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

C77H124O16P2 — CID 165223096

About [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (PubChem CID 165223096) has the molecular formula C77H124O16P2 and a molecular weight of 1367.77 g/mol. Its IUPAC name is [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• PubChem CID: 165223096
• Molecular Formula: C77H124O16P2
• Molecular Weight: 1367.77 g/mol
• Exact Mass: 1366.84
• IUPAC Name: [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• 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(O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H124O16P2/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-41-43-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-42-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-44-40-38-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-33,35-36,38,40,42,46,49,55,58,72-74,78-79H,4-6,13-15,22-24,30-31,34,37,39,41,43-45,47-48,50-54,56-57,59-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-32-,36-35-,40-38-,42-27-,49-46-,58-55-
• InChIKey: HNASUDTTWRGRLO-RXWAKOGTSA-N
• XLogP: 20.08
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 65
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.77
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The IUPAC name of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (CID 165223096) is [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

What is the SMILES notation for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The canonical SMILES for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate 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(O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The InChIKey is HNASUDTTWRGRLO-RXWAKOGTSA-N. The full InChI is InChI=1S/C77H124O16P2/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-41-43-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-42-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-44-40-38-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-33,35-36,38,40,42,46,49,55,58,72-74,78-79H,4-6,13-15,22-24,30-31,34,37,39,41,43-45,47-48,50-54,56-57,59-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-32-,36-35-,40-38-,42-27-,49-46-,58-55-.

What are the key properties of [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

[3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate has a molecular weight of 1367.77 g/mol, XLogP of 20.08, 65 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is sourced from PubChem (CID 165223096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).