[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate

C44H78O6 — CID 157004559

About [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate

[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate (PubChem CID 157004559) has the molecular formula C44H78O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 157004559
• Molecular Formula: C44H78O6
• Molecular Weight: 703.10 g/mol
• Exact Mass: 702.58
• IUPAC Name: [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H78O6/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37-44(48)50-42(39-45)40-49-43(47)38-34-36-41(46)35-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,32,35,41-42,45-46H,3-11,13,15-21,23,25-27,29,31,33-34,36-40H2,1-2H3/b14-12-,24-22-,30-28-,35-32+/t41-,42+/m1/s1
• InChIKey: HPUQFRKALAMRMU-NGZAYEQISA-N
• XLogP: 11.98
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.10
LogP ≤ 5	11.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate (CID 157004559) is [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is HPUQFRKALAMRMU-NGZAYEQISA-N. The full InChI is InChI=1S/C44H78O6/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37-44(48)50-42(39-45)40-49-43(47)38-34-36-41(46)35-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,22,24,28,30,32,35,41-42,45-46H,3-11,13,15-21,23,25-27,29,31,33-34,36-40H2,1-2H3/b14-12-,24-22-,30-28-,35-32+/t41-,42+/m1/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate?

[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 703.10 g/mol, XLogP of 11.98, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 157004559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).