[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C58H90O6 — CID 138298866

About [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138298866) has the molecular formula C58H90O6 and a molecular weight of 883.35 g/mol. Its IUPAC name is [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138298866
• Molecular Formula: C58H90O6
• Molecular Weight: 883.35 g/mol
• Exact Mass: 882.67
• IUPAC Name: [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C58H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,14-20,22-32,34,37,55H,4-7,9-10,12-13,21,33,35-36,38-54H2,1-3H3/b11-8-,17-14-,18-15-,19-16-,23-20-,24-22-,27-25-,28-26-,31-30-,32-29+,37-34-
• InChIKey: XPMUNKDICBPFBJ-RPIQFFQDSA-N
• XLogP: 16.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.35
LogP ≤ 5	16.70
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138298866) is [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is XPMUNKDICBPFBJ-RPIQFFQDSA-N. The full InChI is InChI=1S/C58H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,14-20,22-32,34,37,55H,4-7,9-10,12-13,21,33,35-36,38-54H2,1-3H3/b11-8-,17-14-,18-15-,19-16-,23-20-,24-22-,27-25-,28-26-,31-30-,32-29+,37-34-.

What are the key properties of [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 883.35 g/mol, XLogP of 16.70, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138298866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).