[3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

C77H118O16P2 — CID 165274924

About [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

[3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (PubChem CID 165274924) has the molecular formula C77H118O16P2 and a molecular weight of 1361.72 g/mol. Its IUPAC name is [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• PubChem CID: 165274924
• Molecular Formula: C77H118O16P2
• Molecular Weight: 1361.72 g/mol
• Exact Mass: 1360.79
• IUPAC Name: [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-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)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-42-45-48-51-54-57-60-63-75(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)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-43-39-36-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-42,46-47,49-50,55-56,58-59,72-74,78-79H,4-6,13-15,22-24,31-33,38,43-45,48,51-54,57,60-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,39-36-,41-37-,42-40-,49-46-,50-47-,58-55-,59-56-
• InChIKey: PKYJOAKGJAZXEE-NBZIKQHJSA-N
• XLogP: 19.41
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 62
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.72
LogP ≤ 5	19.41
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-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The IUPAC name of [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (CID 165274924) is [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

What is the SMILES notation for [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The canonical SMILES for [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-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)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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 [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The InChIKey is PKYJOAKGJAZXEE-NBZIKQHJSA-N. The full InChI is InChI=1S/C77H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-42-45-48-51-54-57-60-63-75(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)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-43-39-36-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-37,39-42,46-47,49-50,55-56,58-59,72-74,78-79H,4-6,13-15,22-24,31-33,38,43-45,48,51-54,57,60-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,39-36-,41-37-,42-40-,49-46-,50-47-,58-55-,59-56-.

What are the key properties of [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

[3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate has a molecular weight of 1361.72 g/mol, XLogP of 19.41, 62 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is sourced from PubChem (CID 165274924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).