[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

C75H118O6 — CID 165218920

About [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate

[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (PubChem CID 165218920) has the molecular formula C75H118O6 and a molecular weight of 1115.76 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• PubChem CID: 165218920
• Molecular Formula: C75H118O6
• Molecular Weight: 1115.76 g/mol
• Exact Mass: 1114.89
• IUPAC Name: [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-47-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,36-37,39-40,42-43,45,47-48,53-54,56-57,72H,4-6,8,11,13-15,17,20,22-24,26,29,32,35,38,41,44,46,49-52,55,58-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,47-27-,48-45-,56-53-,57-54-
• InChIKey: GWGJJFVEZNIAHJ-XYRKQLTPSA-N
• XLogP: 22.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.76
LogP ≤ 5	22.65
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-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The IUPAC name of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate (CID 165218920) is [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

The InChIKey is GWGJJFVEZNIAHJ-XYRKQLTPSA-N. The full InChI is InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-47-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,36-37,39-40,42-43,45,47-48,53-54,56-57,72H,4-6,8,11,13-15,17,20,22-24,26,29,32,35,38,41,44,46,49-52,55,58-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,34-33-,37-36-,40-39-,43-42-,47-27-,48-45-,56-53-,57-54-.

What are the key properties of [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate?

[3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate has a molecular weight of 1115.76 g/mol, XLogP of 22.65, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-octadecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-6,9,12,15,18,21,24,27,30,33-decaenoate is sourced from PubChem (CID 165218920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).