[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C38H66O6 — CID 157007052

About [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 157007052) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 157007052
• Molecular Formula: C38H66O6
• Molecular Weight: 618.94 g/mol
• Exact Mass: 618.49
• IUPAC Name: [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C38H66O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-38(42)44-36(32-39)33-43-37(41)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h8-9,11-12,18,21,24,28,34-36,39-40H,4-7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b9-8-,12-11-,21-18-,28-24+/t35-,36-/m0/s1
• InChIKey: DTZPHWHVADZWIP-PPWSHJSNSA-N
• XLogP: 9.50
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.94
LogP ≤ 5	9.50
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-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 157007052) is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is DTZPHWHVADZWIP-PPWSHJSNSA-N. The full InChI is InChI=1S/C38H66O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-38(42)44-36(32-39)33-43-37(41)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h8-9,11-12,18,21,24,28,34-36,39-40H,4-7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b9-8-,12-11-,21-18-,28-24+/t35-,36-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 618.94 g/mol, XLogP of 9.50, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157007052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).