[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate

C77H128O6 — CID 165211818

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate (PubChem CID 165211818) has the molecular formula C77H128O6 and a molecular weight of 1149.86 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate
• PubChem CID: 165211818
• Molecular Formula: C77H128O6
• Molecular Weight: 1149.86 g/mol
• Exact Mass: 1148.97
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,50,53,59,62,74H,4-6,9,13-14,18,22-23,29,32-49,51-52,54-58,60-61,63-73H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,53-50-,62-59-
• InChIKey: FTZSADIBQFBFTG-AATHLBRQSA-N
• XLogP: 24.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.86
LogP ≤ 5	24.11
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate (CID 165211818) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate?

The InChIKey is FTZSADIBQFBFTG-AATHLBRQSA-N. The full InChI is InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,50,53,59,62,74H,4-6,9,13-14,18,22-23,29,32-49,51-52,54-58,60-61,63-73H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,53-50-,62-59-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate has a molecular weight of 1149.86 g/mol, XLogP of 24.11, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoate is sourced from PubChem (CID 165211818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).