[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate

C75H124O6 — CID 165279087

About [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate (PubChem CID 165279087) has the molecular formula C75H124O6 and a molecular weight of 1121.81 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate
• PubChem CID: 165279087
• Molecular Formula: C75H124O6
• Molecular Weight: 1121.81 g/mol
• Exact Mass: 1120.94
• IUPAC Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-30,32-33,35-36,47,54,57,63,66,72H,4-6,9,12-15,18,21-24,28,31,34,37-46,48-53,55-56,58-62,64-65,67-71H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,33-32-,36-35-,47-26-,57-54-,66-63-
• InChIKey: QBSSHODIDPISHL-UQELZGMTSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.81
LogP ≤ 5	23.33
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-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate (CID 165279087) is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate?

The InChIKey is QBSSHODIDPISHL-UQELZGMTSA-N. The full InChI is InChI=1S/C75H124O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-27,29-30,32-33,35-36,47,54,57,63,66,72H,4-6,9,12-15,18,21-24,28,31,34,37-46,48-53,55-56,58-62,64-65,67-71H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,30-29-,33-32-,36-35-,47-26-,57-54-,66-63-.

What are the key properties of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate?

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate has a molecular weight of 1121.81 g/mol, XLogP of 23.33, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoate is sourced from PubChem (CID 165279087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).