[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C81H146O17P2 — CID 138135793

About [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138135793) has the molecular formula C81H146O17P2 and a molecular weight of 1453.99 g/mol. Its IUPAC name is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138135793
• Molecular Formula: C81H146O17P2
• Molecular Weight: 1453.99 g/mol
• Exact Mass: 1453.00
• IUPAC Name: [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,28,32-34,36,38,75-77,82H,5-8,10-12,14-20,23-24,27,29-31,35,37,39-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,26-22-,32-28-,36-33-,38-34-
• InChIKey: CKCNDQJHLIEYSO-AGCXZLGWSA-N
• XLogP: 23.23
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.99
LogP ≤ 5	23.23
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-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138135793) is [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is CKCNDQJHLIEYSO-AGCXZLGWSA-N. The full InChI is InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,28,32-34,36,38,75-77,82H,5-8,10-12,14-20,23-24,27,29-31,35,37,39-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,26-22-,32-28-,36-33-,38-34-.

What are the key properties of [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 1453.99 g/mol, XLogP of 23.23, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138135793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).