[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C79H136O17P2 — CID 138193760

About [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138193760) has the molecular formula C79H136O17P2 and a molecular weight of 1419.89 g/mol. Its IUPAC name is [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138193760
• Molecular Formula: C79H136O17P2
• Molecular Weight: 1419.89 g/mol
• Exact Mass: 1418.93
• IUPAC Name: [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• 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(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C79H136O17P2/c1-5-9-13-17-21-25-29-32-34-35-36-37-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-33-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,32-34,36-38,41,45-46,50,73-75,80H,5-8,11-12,15-20,23-24,27-31,35,39-40,42-44,47-49,51-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,25-21-,26-22-,34-32-,37-36-,38-33-,45-41-,50-46-
• InChIKey: KHXRUZYIJZNWKW-QXNAVOLKSA-N
• XLogP: 21.77
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.89
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138193760) is [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate 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(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is KHXRUZYIJZNWKW-QXNAVOLKSA-N. The full InChI is InChI=1S/C79H136O17P2/c1-5-9-13-17-21-25-29-32-34-35-36-37-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-33-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-43-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-44-40-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-26,32-34,36-38,41,45-46,50,73-75,80H,5-8,11-12,15-20,23-24,27-31,35,39-40,42-44,47-49,51-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,14-10-,25-21-,26-22-,34-32-,37-36-,38-33-,45-41-,50-46-.

What are the key properties of [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 1419.89 g/mol, XLogP of 21.77, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[(3-hexadecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138193760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).