[(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate

C67H120O6 — CID 134758427

About [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate

[(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate (PubChem CID 134758427) has the molecular formula C67H120O6 and a molecular weight of 1021.69 g/mol. Its IUPAC name is [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 134758427
• Molecular Formula: C67H120O6
• Molecular Weight: 1021.69 g/mol
• Exact Mass: 1020.91
• IUPAC Name: [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,30,38,41,47,50,64H,4-17,19-20,22-24,26,29,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b21-18+,28-25+,30-27+,41-38+,50-47+/t64-/m1/s1
• InChIKey: PLQKXTFQGRQRSA-ROUHQROVSA-N
• XLogP: 21.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.69
LogP ≤ 5	21.55
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-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate (CID 134758427) is [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate?

The InChIKey is PLQKXTFQGRQRSA-ROUHQROVSA-N. The full InChI is InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25,27-28,30,38,41,47,50,64H,4-17,19-20,22-24,26,29,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b21-18+,28-25+,30-27+,41-38+,50-47+/t64-/m1/s1.

What are the key properties of [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate?

[(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate has a molecular weight of 1021.69 g/mol, XLogP of 21.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 134758427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).