[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C63H104O6 — CID 131765231

About [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131765231) has the molecular formula C63H104O6 and a molecular weight of 957.52 g/mol. Its IUPAC name is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131765231
• Molecular Formula: C63H104O6
• Molecular Weight: 957.52 g/mol
• Exact Mass: 956.78
• IUPAC Name: [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,31-34,38-41,46,49,60H,4-15,18,21-24,29-30,35-37,42-45,47-48,50-59H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-38-,41-39-,49-46-/t60-/m1/s1
• InChIKey: AVHSMRVNDALZFQ-FRCVANJRSA-N
• XLogP: 19.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.52
LogP ≤ 5	19.09
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)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131765231) is [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is AVHSMRVNDALZFQ-FRCVANJRSA-N. The full InChI is InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,31-34,38-41,46,49,60H,4-15,18,21-24,29-30,35-37,42-45,47-48,50-59H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-38-,41-39-,49-46-/t60-/m1/s1.

What are the key properties of [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 957.52 g/mol, XLogP of 19.09, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131765231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).