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

C42H72O6 — CID 157008003

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

[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 157008003) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 157008003
• Molecular Formula: C42H72O6
• Molecular Weight: 673.03 g/mol
• Exact Mass: 672.53
• IUPAC Name: [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)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)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H72O6/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-32-39(44)33-30-35-41(45)47-37-40(36-43)48-42(46)34-29-26-23-20-17-14-11-13-15-18-21-24-27-31-38(2)3/h5-6,8-9,12,16,22,25,28,32,38-40,43-44H,4,7,10-11,13-15,17-21,23-24,26-27,29-31,33-37H2,1-3H3/b6-5-,9-8-,16-12-,25-22-,32-28+/t39?,40-/m0/s1
• InChIKey: YHTKKPVIEXDOCP-IYYHRKFFSA-N
• XLogP: 10.83
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.03
LogP ≤ 5	10.83
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-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 157008003) is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

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

The canonical SMILES for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)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)CCCCCCCCCCCCCCCC(C)C.

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

The InChIKey is YHTKKPVIEXDOCP-IYYHRKFFSA-N. The full InChI is InChI=1S/C42H72O6/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-32-39(44)33-30-35-41(45)47-37-40(36-43)48-42(46)34-29-26-23-20-17-14-11-13-15-18-21-24-27-31-38(2)3/h5-6,8-9,12,16,22,25,28,32,38-40,43-44H,4,7,10-11,13-15,17-21,23-24,26-27,29-31,33-37H2,1-3H3/b6-5-,9-8-,16-12-,25-22-,32-28+/t39?,40-/m0/s1.

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

[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 673.03 g/mol, XLogP of 10.83, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 157008003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).