[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate

C63H110O6 — CID 131758496

About [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate

[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate (PubChem CID 131758496) has the molecular formula C63H110O6 and a molecular weight of 963.57 g/mol. Its IUPAC name is [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
• PubChem CID: 131758496
• Molecular Formula: C63H110O6
• Molecular Weight: 963.57 g/mol
• Exact Mass: 962.83
• IUPAC Name: [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-37-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,32,35,39,42,60H,4-7,9-10,12-14,16,19,21-24,26,28-31,33-34,36-38,40-41,43-59H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-32-,42-39-/t60-/m1/s1
• InChIKey: HTYGMBXFTNEZHO-DYONDRKSSA-N
• XLogP: 19.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.57
LogP ≤ 5	19.77
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)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?

The IUPAC name of [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate (CID 131758496) is [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?

The InChIKey is HTYGMBXFTNEZHO-DYONDRKSSA-N. The full InChI is InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-37-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,32,35,39,42,60H,4-7,9-10,12-14,16,19,21-24,26,28-31,33-34,36-38,40-41,43-59H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,35-32-,42-39-/t60-/m1/s1.

What are the key properties of [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate?

[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate has a molecular weight of 963.57 g/mol, XLogP of 19.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 131758496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).