[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

C71H122O6 — CID 131765071

About [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate

[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (PubChem CID 131765071) has the molecular formula C71H122O6 and a molecular weight of 1071.75 g/mol. Its IUPAC name is [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• PubChem CID: 131765071
• Molecular Formula: C71H122O6
• Molecular Weight: 1071.75 g/mol
• Exact Mass: 1070.92
• IUPAC Name: [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-30,36,39,45,48,54,57,68H,4-16,19,22-24,31-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-,57-54-/t68-/m1/s1
• InChIKey: WAPUXZPQGIHZJD-KLQVBJNUSA-N
• XLogP: 22.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.75
LogP ≤ 5	22.44
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate (CID 131765071) is [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

The InChIKey is WAPUXZPQGIHZJD-KLQVBJNUSA-N. The full InChI is InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-30,36,39,45,48,54,57,68H,4-16,19,22-24,31-35,37-38,40-44,46-47,49-53,55-56,58-67H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-,57-54-/t68-/m1/s1.

What are the key properties of [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate?

[(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate has a molecular weight of 1071.75 g/mol, XLogP of 22.44, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 131765071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).