[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C77H124O6 — CID 165192159

About [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165192159) has the molecular formula C77H124O6 and a molecular weight of 1145.83 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165192159
• Molecular Formula: C77H124O6
• Molecular Weight: 1145.83 g/mol
• Exact Mass: 1144.94
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-40-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,43,45,48,50,53,74H,4-6,13-15,22-24,30-31,36-42,44,46-47,49,51-52,54-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,45-43-,48-27-,53-50-
• InChIKey: BTQOPDOQSQSBKP-GMBOAJKHSA-N
• XLogP: 23.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.83
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165192159) is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is BTQOPDOQSQSBKP-GMBOAJKHSA-N. The full InChI is InChI=1S/C77H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-45-43-40-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-35,43,45,48,50,53,74H,4-6,13-15,22-24,30-31,36-42,44,46-47,49,51-52,54-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,45-43-,48-27-,53-50-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1145.83 g/mol, XLogP of 23.66, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).