[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C59H102O6 — CID 131753845

About [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131753845) has the molecular formula C59H102O6 and a molecular weight of 907.46 g/mol. Its IUPAC name is [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131753845
• Molecular Formula: C59H102O6
• Molecular Weight: 907.46 g/mol
• Exact Mass: 906.77
• IUPAC Name: [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29,31,35,38,56H,4-15,18,21-23,28,30,32-34,36-37,39-55H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,31-29-,38-35-/t56-/m0/s1
• InChIKey: SVGMMDKDCUKQPU-VHKDZXLCSA-N
• XLogP: 18.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.46
LogP ≤ 5	18.21
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131753845) is [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is SVGMMDKDCUKQPU-VHKDZXLCSA-N. The full InChI is InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,29,31,35,38,56H,4-15,18,21-23,28,30,32-34,36-37,39-55H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,31-29-,38-35-/t56-/m0/s1.

What are the key properties of [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 907.46 g/mol, XLogP of 18.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131753845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).