[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C83H142O17P2 — CID 138263101

About [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138263101) has the molecular formula C83H142O17P2 and a molecular weight of 1473.98 g/mol. Its IUPAC name is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138263101
• Molecular Formula: C83H142O17P2
• Molecular Weight: 1473.98 g/mol
• Exact Mass: 1472.97
• IUPAC Name: [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-32-35-37-38-40-43-45-49-52-56-60-64-68-80(85)93-73-78(99-82(87)69-65-61-57-53-47-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-34-31-27-23-19-15-11-7-3)74-94-81(86)67-63-59-55-51-48-44-42-39-36-33-30-26-22-18-14-10-6-2/h10-11,14-15,21-23,25-27,32-36,38,40-42,44,77-79,84H,5-9,12-13,16-20,24,28-31,37,39,43,45-76H2,1-4H3,(H,89,90)(H,91,92)/b14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,40-38-,41-34-,44-42-
• InChIKey: SOXTWCASLVEEBR-YBHWCLRYSA-N
• XLogP: 23.11
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.98
LogP ≤ 5	23.11
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138263101) is [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is SOXTWCASLVEEBR-YBHWCLRYSA-N. The full InChI is InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-32-35-37-38-40-43-45-49-52-56-60-64-68-80(85)93-73-78(99-82(87)69-65-61-57-53-47-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-34-31-27-23-19-15-11-7-3)74-94-81(86)67-63-59-55-51-48-44-42-39-36-33-30-26-22-18-14-10-6-2/h10-11,14-15,21-23,25-27,32-36,38,40-42,44,77-79,84H,5-9,12-13,16-20,24,28-31,37,39,43,45-76H2,1-4H3,(H,89,90)(H,91,92)/b14-10-,15-11-,25-21-,26-22-,27-23-,35-32-,36-33-,40-38-,41-34-,44-42-.

What are the key properties of [3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 1473.98 g/mol, XLogP of 23.11, 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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138263101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).