[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C57H94O6 — CID 131753874

About [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 131753874) has the molecular formula C57H94O6 and a molecular weight of 875.37 g/mol. Its IUPAC name is [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 131753874
• Molecular Formula: C57H94O6
• Molecular Weight: 875.37 g/mol
• Exact Mass: 874.71
• IUPAC Name: [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28-30,33,35-36,38,42,45,54H,4-15,18,21-23,27,31-32,34,37,39-41,43-44,46-53H2,1-3H3/b19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,38-35-,45-42-/t54-/m0/s1
• InChIKey: FIGUALCPWUZYJJ-RSMYUNEBSA-N
• XLogP: 16.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.37
LogP ≤ 5	16.98
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 [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 131753874) is [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is FIGUALCPWUZYJJ-RSMYUNEBSA-N. The full InChI is InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28-30,33,35-36,38,42,45,54H,4-15,18,21-23,27,31-32,34,37,39-41,43-44,46-53H2,1-3H3/b19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,38-35-,45-42-/t54-/m0/s1.

What are the key properties of [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 875.37 g/mol, XLogP of 16.98, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 131753874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).