[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

C77H126O16P2 — CID 165228885

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (PubChem CID 165228885) has the molecular formula C77H126O16P2 and a molecular weight of 1369.79 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• PubChem CID: 165228885
• Molecular Formula: C77H126O16P2
• Molecular Weight: 1369.79 g/mol
• Exact Mass: 1368.85
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H126O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-42-39-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,42,46,52,55,72-74,78-79H,4-6,13-15,22-24,31,34,37-41,43-45,47-51,53-54,56-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,46-42-,55-52-
• InChIKey: IJXVGOVFJDTLGP-WUYNCMFPSA-N
• XLogP: 20.31
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 66
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.79
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate (CID 165228885) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

The InChIKey is IJXVGOVFJDTLGP-WUYNCMFPSA-N. The full InChI is InChI=1S/C77H126O16P2/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-45-48-51-54-57-60-63-75(80)87-66-72(78)67-89-94(83,84)90-68-73(79)69-91-95(85,86)92-71-74(93-77(82)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)70-88-76(81)64-61-58-55-52-49-46-42-39-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,32-33,35-36,42,46,52,55,72-74,78-79H,4-6,13-15,22-24,31,34,37-41,43-45,47-51,53-54,56-71H2,1-3H3,(H,83,84)(H,85,86)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,33-32-,36-35-,46-42-,55-52-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate has a molecular weight of 1369.79 g/mol, XLogP of 20.31, 66 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate is sourced from PubChem (CID 165228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).