[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate

C81H132O16P2 — CID 165231649

About [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate

[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate (PubChem CID 165231649) has the molecular formula C81H132O16P2 and a molecular weight of 1423.88 g/mol. Its IUPAC name is [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate
• PubChem CID: 165231649
• Molecular Formula: C81H132O16P2
• Molecular Weight: 1423.88 g/mol
• Exact Mass: 1422.90
• IUPAC Name: [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C81H132O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-42-45-46-49-52-55-58-61-64-67-79(84)91-70-76(82)71-93-98(87,88)94-72-77(83)73-95-99(89,90)96-75-78(97-81(86)69-66-63-60-57-54-51-48-43-30-27-24-21-18-15-12-9-6-3)74-92-80(85)68-65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,33-34,36-37,41,44,48,50-51,53,57,60,76-78,82-83H,4-7,10,13-15,22-24,31-32,35,38-40,42-43,45-47,49,52,54-56,58-59,61-75H2,1-3H3,(H,87,88)(H,89,90)/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,44-41-,51-48-,53-50-,60-57-
• InChIKey: IUZSHACXVULCCT-KBOVEQLYSA-N
• XLogP: 21.64
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 69
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.88
LogP ≤ 5	21.64
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The IUPAC name of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate (CID 165231649) is [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate.

What is the SMILES notation for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The canonical SMILES for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

The InChIKey is IUZSHACXVULCCT-KBOVEQLYSA-N. The full InChI is InChI=1S/C81H132O16P2/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-42-45-46-49-52-55-58-61-64-67-79(84)91-70-76(82)71-93-98(87,88)94-72-77(83)73-95-99(89,90)96-75-78(97-81(86)69-66-63-60-57-54-51-48-43-30-27-24-21-18-15-12-9-6-3)74-92-80(85)68-65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-21,25-30,33-34,36-37,41,44,48,50-51,53,57,60,76-78,82-83H,4-7,10,13-15,22-24,31-32,35,38-40,42-43,45-47,49,52,54-56,58-59,61-75H2,1-3H3,(H,87,88)(H,89,90)/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,44-41-,51-48-,53-50-,60-57-.

What are the key properties of [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate?

[3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate has a molecular weight of 1423.88 g/mol, XLogP of 21.64, 69 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate is sourced from PubChem (CID 165231649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).