[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

C77H120O6 — CID 165251904

About [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (PubChem CID 165251904) has the molecular formula C77H120O6 and a molecular weight of 1141.80 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• PubChem CID: 165251904
• Molecular Formula: C77H120O6
• Molecular Weight: 1141.80 g/mol
• Exact Mass: 1140.91
• IUPAC Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(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)71-68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-37,42,47-48,50,54,57,63,66,74H,4-6,13-15,22-24,30-31,35,38-41,43-46,49,51-53,55-56,58-62,64-65,67-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,37-36-,42-33-,48-27-,50-47-,57-54-,66-63-
• InChIKey: LXFNTHMBZCLIBL-DFWXIPFFSA-N
• XLogP: 23.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.80
LogP ≤ 5	23.21
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 [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The IUPAC name of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (CID 165251904) is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The InChIKey is LXFNTHMBZCLIBL-DFWXIPFFSA-N. The full InChI is InChI=1S/C77H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-67-70-76(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)71-68-65-62-59-56-53-50-47-45-42-33-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-34,36-37,42,47-48,50,54,57,63,66,74H,4-6,13-15,22-24,30-31,35,38-41,43-46,49,51-53,55-56,58-62,64-65,67-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,37-36-,42-33-,48-27-,50-47-,57-54-,66-63-.

What are the key properties of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate has a molecular weight of 1141.80 g/mol, XLogP of 23.21, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is sourced from PubChem (CID 165251904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).