[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C79H142O17P2 — CID 138282545

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 138282545) has the molecular formula C79H142O17P2 and a molecular weight of 1425.94 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 138282545
• Molecular Formula: C79H142O17P2
• Molecular Weight: 1425.94 g/mol
• Exact Mass: 1424.97
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)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)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,13,21,23,25,27,32-35,37-38,73-75,80H,5-8,10-12,14-20,22,24,26,28-31,36,39-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,27-23-,35-32-,37-33-,38-34-
• InChIKey: VQVGKUBBPOIGJZ-ZHMKBVFSSA-N
• XLogP: 22.45
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.94
LogP ≤ 5	22.45
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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 138282545) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (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\CCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is VQVGKUBBPOIGJZ-ZHMKBVFSSA-N. The full InChI is InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-32-35-36-39-41-45-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-34-31-27-23-19-15-11-7-3)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)63-59-55-51-47-44-40-37-33-30-26-22-18-14-10-6-2/h9,13,21,23,25,27,32-35,37-38,73-75,80H,5-8,10-12,14-20,22,24,26,28-31,36,39-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,27-23-,35-32-,37-33-,38-34-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 1425.94 g/mol, XLogP of 22.45, 74 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 138282545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).