[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

C79H124O16P2 — CID 165241663

About [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (PubChem CID 165241663) has the molecular formula C79H124O16P2 and a molecular weight of 1391.79 g/mol. Its IUPAC name is [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

Molecular Properties

• Compound Name: [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• PubChem CID: 165241663
• Molecular Formula: C79H124O16P2
• Molecular Weight: 1391.79 g/mol
• Exact Mass: 1390.84
• IUPAC Name: [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C79H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-43-45-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-46-42-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-44-41-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,44,46,48-49,54-55,57-58,74-76,80-81H,4-6,13-15,22-24,31,34,37,40-43,45,47,50-53,56,59-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,48-44-,49-46-,57-54-,58-55-
• InChIKey: KIFZTQZVQAWPAE-CSPATLSOSA-N
• XLogP: 20.42
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 65
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.79
LogP ≤ 5	20.42
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[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The IUPAC name of [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (CID 165241663) is [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

What is the SMILES notation for [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The canonical SMILES for [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The InChIKey is KIFZTQZVQAWPAE-CSPATLSOSA-N. The full InChI is InChI=1S/C79H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-43-45-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-46-42-30-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-44-41-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,38-39,44,46,48-49,54-55,57-58,74-76,80-81H,4-6,13-15,22-24,31,34,37,40-43,45,47,50-53,56,59-73H2,1-3H3,(H,85,86)(H,87,88)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,48-44-,49-46-,57-54-,58-55-.

What are the key properties of [3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

[3-[[3-[2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate has a molecular weight of 1391.79 g/mol, XLogP of 20.42, 65 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[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is sourced from PubChem (CID 165241663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).