[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

C75H120O6 — CID 165249940

About [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (PubChem CID 165249940) has the molecular formula C75H120O6 and a molecular weight of 1117.78 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• PubChem CID: 165249940
• Molecular Formula: C75H120O6
• Molecular Weight: 1117.78 g/mol
• Exact Mass: 1116.91
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,46,48,51-52,55,57,60,72H,4-6,13-15,22-24,30,33-45,47,49-50,53-54,56,58-59,61-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,46-27-,51-48-,55-52-,60-57-
• InChIKey: LPGODXSKSLTGNV-GNZQAWNHSA-N
• XLogP: 22.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.78
LogP ≤ 5	22.88
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)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate (CID 165249940) is [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

The InChIKey is LPGODXSKSLTGNV-GNZQAWNHSA-N. The full InChI is InChI=1S/C75H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,46,48,51-52,55,57,60,72H,4-6,13-15,22-24,30,33-45,47,49-50,53-54,56,58-59,61-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,46-27-,51-48-,55-52-,60-57-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate?

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate has a molecular weight of 1117.78 g/mol, XLogP of 22.88, 58 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)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (22Z,25Z,28Z,31Z)-tetratriaconta-22,25,28,31-tetraenoate is sourced from PubChem (CID 165249940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).