[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C73H114O6 — CID 165240898

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165240898) has the molecular formula C73H114O6 and a molecular weight of 1087.71 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165240898
• Molecular Formula: C73H114O6
• Molecular Weight: 1087.71 g/mol
• Exact Mass: 1086.86
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-39-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,39,44,46-47,50,52,55-56,59,70H,4-6,13-15,22-24,29-30,34-38,40-43,45,48-49,51,53-54,57-58,60-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,39-32-,46-44-,50-47-,55-52-,59-56-
• InChIKey: KFGSGPNYBUSTFO-MEZMHWOMSA-N
• XLogP: 21.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.71
LogP ≤ 5	21.87
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165240898) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is KFGSGPNYBUSTFO-MEZMHWOMSA-N. The full InChI is InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-42-39-32-30-28-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,31-33,39,44,46-47,50,52,55-56,59,70H,4-6,13-15,22-24,29-30,34-38,40-43,45,48-49,51,53-54,57-58,60-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,39-32-,46-44-,50-47-,55-52-,59-56-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1087.71 g/mol, XLogP of 21.87, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165240898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).