[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

C68H114O6 — CID 165210584

About [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (PubChem CID 165210584) has the molecular formula C68H114O6 and a molecular weight of 1027.65 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
• PubChem CID: 165210584
• Molecular Formula: C68H114O6
• Molecular Weight: 1027.65 g/mol
• Exact Mass: 1026.86
• IUPAC Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]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\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C68H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-40-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-31,40,47,50,56,59,65H,4-6,9,12-15,18,21-24,27,29,32-39,41-46,48-49,51-55,57-58,60-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,40-26-,50-47-,59-56-
• InChIKey: FPGLUHLIZHHDSJ-CLQNOERBSA-N
• XLogP: 21.04
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.65
LogP ≤ 5	21.04
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-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate (CID 165210584) is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]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\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

The InChIKey is FPGLUHLIZHHDSJ-CLQNOERBSA-N. The full InChI is InChI=1S/C68H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-40-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-31,40,47,50,56,59,65H,4-6,9,12-15,18,21-24,27,29,32-39,41-46,48-49,51-55,57-58,60-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,40-26-,50-47-,59-56-.

What are the key properties of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate?

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate has a molecular weight of 1027.65 g/mol, XLogP of 21.04, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate is sourced from PubChem (CID 165210584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).