[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate

C44H76O6 — CID 157008381

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate (PubChem CID 157008381) has the molecular formula C44H76O6 and a molecular weight of 701.09 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate
• PubChem CID: 157008381
• Molecular Formula: C44H76O6
• Molecular Weight: 701.09 g/mol
• Exact Mass: 700.56
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H76O6/c1-4-5-28-34-41(46)35-30-25-21-17-13-11-15-19-23-27-32-37-44(48)50-42(38-45)39-49-43(47)36-31-26-22-18-14-10-8-6-7-9-12-16-20-24-29-33-40(2)3/h11,13,19,21,23,25,30,35,40,42,45H,4-10,12,14-18,20,22,24,26-29,31-34,36-39H2,1-3H3/b13-11-,23-19-,25-21-,35-30+/t42-/m0/s1
• InChIKey: IMWBDELXKVLJPC-LTYOQRHLSA-N
• XLogP: 12.05
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.09
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate (CID 157008381) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate is CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate?

The InChIKey is IMWBDELXKVLJPC-LTYOQRHLSA-N. The full InChI is InChI=1S/C44H76O6/c1-4-5-28-34-41(46)35-30-25-21-17-13-11-15-19-23-27-32-37-44(48)50-42(38-45)39-49-43(47)36-31-26-22-18-14-10-8-6-7-9-12-16-20-24-29-33-40(2)3/h11,13,19,21,23,25,30,35,40,42,45H,4-10,12,14-18,20,22,24,26-29,31-34,36-39H2,1-3H3/b13-11-,23-19-,25-21-,35-30+/t42-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate has a molecular weight of 701.09 g/mol, XLogP of 12.05, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 19-methylicosanoate is sourced from PubChem (CID 157008381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).