[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C43H76O7 — CID 157004486

About [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 157004486) has the molecular formula C43H76O7 and a molecular weight of 705.07 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 157004486
• Molecular Formula: C43H76O7
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.56
• IUPAC Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H76O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-42(47)49-38-39(37-44)50-43(48)36-32-34-41(46)40(45)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,12,14,22,24,28,30,39-41,44-46H,3-5,7,9-11,13,15-21,23,25-27,29,31-38H2,1-2H3/b8-6-,14-12-,24-22-,30-28-/t39-,40+,41+/m0/s1
• InChIKey: HIRJWORHDPMEAS-AXZPYIPGSA-N
• XLogP: 10.56
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	10.56
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 157004486) is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is HIRJWORHDPMEAS-AXZPYIPGSA-N. The full InChI is InChI=1S/C43H76O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-42(47)49-38-39(37-44)50-43(48)36-32-34-41(46)40(45)33-30-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,12,14,22,24,28,30,39-41,44-46H,3-5,7,9-11,13,15-21,23,25-27,29,31-38H2,1-2H3/b8-6-,14-12-,24-22-,30-28-/t39-,40+,41+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 705.07 g/mol, XLogP of 10.56, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157004486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).