[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate

C76H122O6 — CID 165323606

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate (PubChem CID 165323606) has the molecular formula C76H122O6 and a molecular weight of 1131.81 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate
• PubChem CID: 165323606
• Molecular Formula: C76H122O6
• Molecular Weight: 1131.81 g/mol
• Exact Mass: 1130.92
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C76H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,39-40,44,46,50,52,58,61,73H,4-6,9,12-15,18,21-24,29-30,35,38,41-43,45,47-49,51,53-57,59-60,62-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,40-39-,46-44-,52-50-,61-58-
• InChIKey: XPRQUZJXPRLLCG-WYZJTIIJSA-N
• XLogP: 23.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.81
LogP ≤ 5	23.27
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate (CID 165323606) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

The InChIKey is XPRQUZJXPRLLCG-WYZJTIIJSA-N. The full InChI is InChI=1S/C76H122O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-42-43-45-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-46-44-41-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,39-40,44,46,50,52,58,61,73H,4-6,9,12-15,18,21-24,29-30,35,38,41-43,45,47-49,51,53-57,59-60,62-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,40-39-,46-44-,52-50-,61-58-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate has a molecular weight of 1131.81 g/mol, XLogP of 23.27, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-pentadecanoyloxypropyl] (14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate is sourced from PubChem (CID 165323606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).