[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C57H90O6 — CID 138284127

About [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138284127) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138284127
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-27,30-34,38-39,41-42,54H,4-6,8-9,11-14,17,20,22-23,28-29,35-37,40,43-53H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,27-25-,32-30-,33-31-,34-21-,41-38-,42-39-
• InChIKey: VVRWTZJPHGXNQI-SVTPUQPTSA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
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 [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138284127) is [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is VVRWTZJPHGXNQI-SVTPUQPTSA-N. The full InChI is InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24-27,30-34,38-39,41-42,54H,4-6,8-9,11-14,17,20,22-23,28-29,35-37,40,43-53H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,27-25-,32-30-,33-31-,34-21-,41-38-,42-39-.

What are the key properties of [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).