[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate

C73H128O6 — CID 165250903

About [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate

[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate (PubChem CID 165250903) has the molecular formula C73H128O6 and a molecular weight of 1101.82 g/mol. Its IUPAC name is [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate
• PubChem CID: 165250903
• Molecular Formula: C73H128O6
• Molecular Weight: 1101.82 g/mol
• Exact Mass: 1100.97
• IUPAC Name: [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,32,34,40,42,70H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-31,33,35-39,41,43-69H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,34-32-,42-40-
• InChIKey: LTARBLHNWOPTPB-IJVDPKSISA-N
• XLogP: 23.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.82
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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate?

The IUPAC name of [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate (CID 165250903) is [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate.

What is the SMILES notation for [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate?

The canonical SMILES for [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate?

The InChIKey is LTARBLHNWOPTPB-IJVDPKSISA-N. The full InChI is InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-38-39-41-43-45-48-51-54-57-60-63-66-72(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)67-64-61-58-55-52-49-46-44-42-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,32,34,40,42,70H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-31,33,35-39,41,43-69H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,34-32-,42-40-.

What are the key properties of [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate?

[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate has a molecular weight of 1101.82 g/mol, XLogP of 23.44, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165250903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).