[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C81H146O17P2 — CID 138207849

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138207849) has the molecular formula C81H146O17P2 and a molecular weight of 1453.99 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138207849
• Molecular Formula: C81H146O17P2
• Molecular Weight: 1453.99 g/mol
• Exact Mass: 1453.00
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h21-22,25-26,32-35,37-40,75-77,82H,5-20,23-24,27-31,36,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,35-32-,38-37-,39-33-,40-34-
• InChIKey: LZNUAIBFSDOGLD-ZBUXTGNVSA-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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138207849) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is LZNUAIBFSDOGLD-ZBUXTGNVSA-N. The full InChI is InChI=1S/C81H146O17P2/c1-5-9-13-17-21-25-29-32-35-36-37-38-41-43-47-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-40-34-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-45-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-46-42-39-33-30-26-22-18-14-10-6-2/h21-22,25-26,32-35,37-40,75-77,82H,5-20,23-24,27-31,36,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,35-32-,38-37-,39-33-,40-34-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-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-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138207849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).