[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C63H106O5 — CID 131766203

About [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 131766203) has the molecular formula C63H106O5 and a molecular weight of 943.54 g/mol. Its IUPAC name is [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 131766203
• Molecular Formula: C63H106O5
• Molecular Weight: 943.54 g/mol
• Exact Mass: 942.80
• IUPAC Name: [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32,34-35,38-39,42,61H,4-6,9,12-15,18,21-24,27,30-31,33,36-37,40-41,43-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-/t61-/m0/s1
• InChIKey: LGGGUGHTVQPVHX-YTKBAIQASA-N
• XLogP: 19.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.54
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 131766203) is [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is LGGGUGHTVQPVHX-YTKBAIQASA-N. The full InChI is InChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,32,34-35,38-39,42,61H,4-6,9,12-15,18,21-24,27,30-31,33,36-37,40-41,43-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-/t61-/m0/s1.

What are the key properties of [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 943.54 g/mol, XLogP of 19.57, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 131766203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).