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

C87H140O16P2 — CID 165269652

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

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (PubChem CID 165269652) has the molecular formula C87H140O16P2 and a molecular weight of 1504.01 g/mol. Its IUPAC name is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• PubChem CID: 165269652
• Molecular Formula: C87H140O16P2
• Molecular Weight: 1504.01 g/mol
• Exact Mass: 1502.96
• IUPAC Name: [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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
• InChI: InChI=1S/C87H140O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-47-49-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-51-46-33-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-50-48-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46,51,57,60,66,69,82-84,88-89H,4-6,13-15,22-24,31-33,38-39,44-45,47-50,52-56,58-59,61-65,67-68,70-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,51-46-,60-57-,69-66-
• InChIKey: OPXWHOBVFCHLCP-GHVDDCMMSA-N
• XLogP: 23.54
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 73
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.01
LogP ≤ 5	23.54
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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (CID 165269652) is [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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.

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

The InChIKey is OPXWHOBVFCHLCP-GHVDDCMMSA-N. The full InChI is InChI=1S/C87H140O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-47-49-52-55-58-61-64-67-70-73-85(90)97-76-82(88)77-99-104(93,94)100-78-83(89)79-101-105(95,96)102-81-84(103-87(92)75-72-69-66-63-60-57-54-51-46-33-30-27-24-21-18-15-12-9-6-3)80-98-86(91)74-71-68-65-62-59-56-53-50-48-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,40-43,46,51,57,60,66,69,82-84,88-89H,4-6,13-15,22-24,31-33,38-39,44-45,47-50,52-56,58-59,61-65,67-68,70-81H2,1-3H3,(H,93,94)(H,95,96)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,37-35-,42-40-,43-41-,51-46-,60-57-,69-66-.

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

[3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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 1504.01 g/mol, XLogP of 23.54, 73 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]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 165269652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).