[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

C38H66O6 — CID 157003320

About [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157003320) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157003320
• Molecular Formula: C38H66O6
• Molecular Weight: 618.94 g/mol
• Exact Mass: 618.49
• IUPAC Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC
• InChI: InChI=1S/C38H66O6/c1-3-5-6-7-8-9-10-16-19-22-25-28-31-37(41)43-33-36(40)34-44-38(42)32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-35(39)4-2/h12-15,20-21,23-24,35-36,39-40H,3-11,16-19,22,25-34H2,1-2H3/b14-12-,15-13-,23-20-,24-21-/t35-,36+/m0/s1
• InChIKey: NNWFPMBZWXVVAO-ZZQMOYLDSA-N
• XLogP: 9.64
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.94
LogP ≤ 5	9.64
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 157003320) is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is NNWFPMBZWXVVAO-ZZQMOYLDSA-N. The full InChI is InChI=1S/C38H66O6/c1-3-5-6-7-8-9-10-16-19-22-25-28-31-37(41)43-33-36(40)34-44-38(42)32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-35(39)4-2/h12-15,20-21,23-24,35-36,39-40H,3-11,16-19,22,25-34H2,1-2H3/b14-12-,15-13-,23-20-,24-21-/t35-,36+/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 618.94 g/mol, XLogP of 9.64, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157003320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).