[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate

C71H108O6 — CID 165230934

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate (PubChem CID 165230934) has the molecular formula C71H108O6 and a molecular weight of 1057.64 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
• PubChem CID: 165230934
• Molecular Formula: C71H108O6
• Molecular Weight: 1057.64 g/mol
• Exact Mass: 1056.81
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-32,34-35,37-39,41-43,47,50,56,59,68H,4-6,9,13-14,18,22-23,29-30,33,36,40,44-46,48-49,51-55,57-58,60-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,38-37-,42-39-,43-41-,50-47-,59-56-
• InChIKey: ISGGGNINCYNMIE-CNMVNNMFSA-N
• XLogP: 20.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.64
LogP ≤ 5	20.87
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 [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate (CID 165230934) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

The InChIKey is ISGGGNINCYNMIE-CNMVNNMFSA-N. The full InChI is InChI=1S/C71H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-32,34-35,37-39,41-43,47,50,56,59,68H,4-6,9,13-14,18,22-23,29-30,33,36,40,44-46,48-49,51-55,57-58,60-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,32-31-,35-34-,38-37-,42-39-,43-41-,50-47-,59-56-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate has a molecular weight of 1057.64 g/mol, XLogP of 20.87, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-9,12,15,18,21,24,27-heptaenoate is sourced from PubChem (CID 165230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).