[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

C77H114O6 — CID 165220208

About [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (PubChem CID 165220208) has the molecular formula C77H114O6 and a molecular weight of 1135.75 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• PubChem CID: 165220208
• Molecular Formula: C77H114O6
• Molecular Weight: 1135.75 g/mol
• Exact Mass: 1134.86
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-34,36-37,39-40,43-46,49-54,58,61,74H,4-6,13-15,22-24,29-30,35,38,41-42,47-48,55-57,59-60,62-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,34-32-,37-36-,40-39-,45-43-,46-44-,52-49-,53-50-,54-51-,61-58-
• InChIKey: HBNUUXALBMFYEG-OZFPIAOXSA-N
• XLogP: 22.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.75
LogP ≤ 5	22.54
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate (CID 165220208) is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

The InChIKey is HBNUUXALBMFYEG-OZFPIAOXSA-N. The full InChI is InChI=1S/C77H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-34,36-37,39-40,43-46,49-54,58,61,74H,4-6,13-15,22-24,29-30,35,38,41-42,47-48,55-57,59-60,62-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,34-32-,37-36-,40-39-,45-43-,46-44-,52-49-,53-50-,54-51-,61-58-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate?

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate has a molecular weight of 1135.75 g/mol, XLogP of 22.54, 55 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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoate is sourced from PubChem (CID 165220208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).