[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate

C48H86O7 — CID 157006355

About [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate

[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate (PubChem CID 157006355) has the molecular formula C48H86O7 and a molecular weight of 775.21 g/mol. Its IUPAC name is [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006355
• Molecular Formula: C48H86O7
• Molecular Weight: 775.21 g/mol
• Exact Mass: 774.64
• IUPAC Name: [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H86O7/c1-4-6-28-35-44(49)36-30-25-21-19-22-26-31-37-45(50)38-33-40-48(53)55-42-46(51)41-54-47(52)39-32-27-23-18-16-14-12-10-8-7-9-11-13-15-17-20-24-29-34-43(3)5-2/h21-22,25-26,30-31,36-37,43-46,49-51H,4-20,23-24,27-29,32-35,38-42H2,1-3H3/b25-21-,26-22-,36-30+,37-31+/t43?,44-,45-,46+/m0/s1
• InChIKey: IRWNCATWIQKUQU-FQCDHQMCSA-N
• XLogP: 12.37
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.21
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate (CID 157006355) is [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate?

The InChIKey is IRWNCATWIQKUQU-FQCDHQMCSA-N. The full InChI is InChI=1S/C48H86O7/c1-4-6-28-35-44(49)36-30-25-21-19-22-26-31-37-45(50)38-33-40-48(53)55-42-46(51)41-54-47(52)39-32-27-23-18-16-14-12-10-8-7-9-11-13-15-17-20-24-29-34-43(3)5-2/h21-22,25-26,30-31,36-37,43-46,49-51H,4-20,23-24,27-29,32-35,38-42H2,1-3H3/b25-21-,26-22-,36-30+,37-31+/t43?,44-,45-,46+/m0/s1.

What are the key properties of [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate?

[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate has a molecular weight of 775.21 g/mol, XLogP of 12.37, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).