[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate

C48H86O6 — CID 157006218

About [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 157006218) has the molecular formula C48H86O6 and a molecular weight of 759.21 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 157006218
• Molecular Formula: C48H86O6
• Molecular Weight: 759.21 g/mol
• Exact Mass: 758.64
• IUPAC Name: [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C48H86O6/c1-3-45(2)39-35-31-27-23-19-15-11-7-4-5-8-13-17-21-25-29-33-37-41-48(52)54-46(43-50)44-53-47(51)40-36-32-28-24-20-16-12-9-6-10-14-18-22-26-30-34-38-42-49/h6,10,12,16,18,22,24,28,45-46,49-50H,3-5,7-9,11,13-15,17,19-21,23,25-27,29-44H2,1-2H3/b10-6-,16-12-,22-18-,28-24-/t45?,46-/m0/s1
• InChIKey: DKSNFAFLBXVBPI-DAGDEXFUSA-N
• XLogP: 13.40
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.21
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate (CID 157006218) is [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is DKSNFAFLBXVBPI-DAGDEXFUSA-N. The full InChI is InChI=1S/C48H86O6/c1-3-45(2)39-35-31-27-23-19-15-11-7-4-5-8-13-17-21-25-29-33-37-41-48(52)54-46(43-50)44-53-47(51)40-36-32-28-24-20-16-12-9-6-10-14-18-22-26-30-34-38-42-49/h6,10,12,16,18,22,24,28,45-46,49-50H,3-5,7-9,11,13-15,17,19-21,23,25-27,29-44H2,1-2H3/b10-6-,16-12-,22-18-,28-24-/t45?,46-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 759.21 g/mol, XLogP of 13.40, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 157006218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).