[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate

C79H138O16P2 — CID 165322169

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate (PubChem CID 165322169) has the molecular formula C79H138O16P2 and a molecular weight of 1405.90 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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate.

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate
• PubChem CID: 165322169
• Molecular Formula: C79H138O16P2
• Molecular Weight: 1405.90 g/mol
• Exact Mass: 1404.95
• 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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H138O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-46-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-44-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-45-42-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,31-32,34-35,45,48,54,57,74-76,80-81H,4-7,9-10,12-15,18,21-24,27,30,33,36-44,46-47,49-53,55-56,58-73H2,1-3H3,(H,85,86)(H,87,88)/b11-8-,19-16-,20-17-,28-25-,29-26-,32-31-,35-34-,48-45-,57-54-
• InChIKey: XKAGUYSOIYNWNR-SFXZMXEUSA-N
• XLogP: 21.98
• TPSA: 230.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 72
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.90
LogP ≤ 5	21.98
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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate (CID 165322169) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate.

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

The InChIKey is XKAGUYSOIYNWNR-SFXZMXEUSA-N. The full InChI is InChI=1S/C79H138O16P2/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-46-47-50-53-56-59-62-65-77(82)89-68-74(80)69-91-96(85,86)92-70-75(81)71-93-97(87,88)94-73-76(95-79(84)67-64-61-58-55-52-49-44-27-24-21-18-15-12-9-6-3)72-90-78(83)66-63-60-57-54-51-48-45-42-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,31-32,34-35,45,48,54,57,74-76,80-81H,4-7,9-10,12-15,18,21-24,27,30,33,36-44,46-47,49-53,55-56,58-73H2,1-3H3,(H,85,86)(H,87,88)/b11-8-,19-16-,20-17-,28-25-,29-26-,32-31-,35-34-,48-45-,57-54-.

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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate has a molecular weight of 1405.90 g/mol, XLogP of 21.98, 72 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-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate is sourced from PubChem (CID 165322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).