[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C81H132O17P2 — CID 138194557

About [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138194557) has the molecular formula C81H132O17P2 and a molecular weight of 1439.88 g/mol. Its IUPAC name is [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138194557
• Molecular Formula: C81H132O17P2
• Molecular Weight: 1439.88 g/mol
• Exact Mass: 1438.89
• IUPAC Name: [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C81H132O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,46,50,58,62,75-77,82H,5-8,12,16-20,29-32,41-45,47-49,51-57,59-61,63-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,50-46-,62-58-
• InChIKey: KKKNCBJEPHFHSV-MOFIPUCSSA-N
• XLogP: 21.66
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 69
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.88
LogP ≤ 5	21.66
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 [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138194557) is [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is KKKNCBJEPHFHSV-MOFIPUCSSA-N. The full InChI is InChI=1S/C81H132O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h9-11,13-15,21-28,33-40,46,50,58,62,75-77,82H,5-8,12,16-20,29-32,41-45,47-49,51-57,59-61,63-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,14-10-,15-11-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-,50-46-,62-58-.

What are the key properties of [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1439.88 g/mol, XLogP of 21.66, 69 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).