[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C43H74O6 — CID 157004459

About [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 157004459) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 157004459
• Molecular Formula: C43H74O6
• Molecular Weight: 687.06 g/mol
• Exact Mass: 686.55
• IUPAC Name: [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC
• InChI: InChI=1S/C43H74O6/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-43(47)49-41(38-44)39-48-42(46)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-40(45)4-2/h16-18,20,24,26-27,29,32,35,40-41,44-45H,3-15,19,21-23,25,28,30-31,33-34,36-39H2,1-2H3/b18-16-,20-17-,27-24-,29-26-,35-32+/t40-,41-/m0/s1
• InChIKey: WVNNGXLTVYGKDQ-KWEPOKTFSA-N
• XLogP: 11.37
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.06
LogP ≤ 5	11.37
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)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 157004459) is [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is WVNNGXLTVYGKDQ-KWEPOKTFSA-N. The full InChI is InChI=1S/C43H74O6/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-43(47)49-41(38-44)39-48-42(46)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-40(45)4-2/h16-18,20,24,26-27,29,32,35,40-41,44-45H,3-15,19,21-23,25,28,30-31,33-34,36-39H2,1-2H3/b18-16-,20-17-,27-24-,29-26-,35-32+/t40-,41-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 687.06 g/mol, XLogP of 11.37, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-icosanoyloxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 157004459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).