[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

C75H134O17P2 — CID 138237654

About [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 138237654) has the molecular formula C75H134O17P2 and a molecular weight of 1369.83 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 138237654
• Molecular Formula: C75H134O17P2
• Molecular Weight: 1369.83 g/mol
• Exact Mass: 1368.91
• IUPAC Name: [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C75H134O17P2/c1-5-9-13-17-21-25-29-32-34-37-40-43-47-51-55-59-72(77)85-65-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)67-89-93(81,82)87-63-69(76)64-88-94(83,84)90-68-71(92-75(80)62-58-54-50-46-42-36-31-27-23-19-15-11-7-3)66-86-73(78)60-56-52-48-44-41-38-35-33-30-26-22-18-14-10-6-2/h9,13,21,25,27,31-35,40,43,69-71,76H,5-8,10-12,14-20,22-24,26,28-30,36-39,41-42,44-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,25-21-,31-27-,34-32-,35-33-,43-40-
• InChIKey: POJYABKBEMIGLU-VWERQAIFSA-N
• XLogP: 20.89
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.83
LogP ≤ 5	20.89
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 [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate (CID 138237654) is [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is POJYABKBEMIGLU-VWERQAIFSA-N. The full InChI is InChI=1S/C75H134O17P2/c1-5-9-13-17-21-25-29-32-34-37-40-43-47-51-55-59-72(77)85-65-70(91-74(79)61-57-53-49-45-39-28-24-20-16-12-8-4)67-89-93(81,82)87-63-69(76)64-88-94(83,84)90-68-71(92-75(80)62-58-54-50-46-42-36-31-27-23-19-15-11-7-3)66-86-73(78)60-56-52-48-44-41-38-35-33-30-26-22-18-14-10-6-2/h9,13,21,25,27,31-35,40,43,69-71,76H,5-8,10-12,14-20,22-24,26,28-30,36-39,41-42,44-68H2,1-4H3,(H,81,82)(H,83,84)/b13-9-,25-21-,31-27-,34-32-,35-33-,43-40-.

What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate?

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1369.83 g/mol, XLogP of 20.89, 70 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138237654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).