[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C38H64O6 — CID 157007173

About [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 157007173) has the molecular formula C38H64O6 and a molecular weight of 616.92 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 157007173
• Molecular Formula: C38H64O6
• Molecular Weight: 616.92 g/mol
• Exact Mass: 616.47
• IUPAC Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C38H64O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-37(41)43-33-36(32-39)44-38(42)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h5-6,8-9,11-12,18,21,24,28,34-36,39-40H,4,7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b6-5-,9-8-,12-11-,21-18-,28-24+/t35?,36-/m0/s1
• InChIKey: CYQNKGUSHTXJMW-KLOYUAEZSA-N
• XLogP: 9.27
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.92
LogP ≤ 5	9.27
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-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 157007173) is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is CYQNKGUSHTXJMW-KLOYUAEZSA-N. The full InChI is InChI=1S/C38H64O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-37(41)43-33-36(32-39)44-38(42)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h5-6,8-9,11-12,18,21,24,28,34-36,39-40H,4,7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b6-5-,9-8-,12-11-,21-18-,28-24+/t35?,36-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 616.92 g/mol, XLogP of 9.27, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 157007173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).