[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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate

C77H122O6 — CID 165210792

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate

[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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate (PubChem CID 165210792) has the molecular formula C77H122O6 and a molecular weight of 1143.82 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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate.

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
• PubChem CID: 165210792
• Molecular Formula: C77H122O6
• Molecular Weight: 1143.82 g/mol
• Exact Mass: 1142.92
• 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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,48,50,53-54,57,59,62,74H,4-6,13-15,22-24,30,33,36-47,49,51-52,55-56,58,60-61,63-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,48-27-,53-50-,57-54-,62-59-
• InChIKey: FQAPHJFCWBLIRS-FFYLQSGDSA-N
• XLogP: 23.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.82
LogP ≤ 5	23.44
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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate?

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate (CID 165210792) 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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate.

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate?

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate?

The InChIKey is FQAPHJFCWBLIRS-FFYLQSGDSA-N. The full InChI is InChI=1S/C77H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-46-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31-32,34-35,48,50,53-54,57,59,62,74H,4-6,13-15,22-24,30,33,36-47,49,51-52,55-56,58,60-61,63-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-31-,35-34-,48-27-,53-50-,57-54-,62-59-.

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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate?

[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] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate has a molecular weight of 1143.82 g/mol, XLogP of 23.44, 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)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate is sourced from PubChem (CID 165210792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).