[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C42H74O6 — CID 157007879

About [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157007879) has the molecular formula C42H74O6 and a molecular weight of 675.05 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157007879
• Molecular Formula: C42H74O6
• Molecular Weight: 675.05 g/mol
• Exact Mass: 674.55
• IUPAC Name: [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C42H74O6/c1-39(2)33-29-25-21-17-13-9-8-11-15-19-23-27-31-35-42(46)48-40(37-44)38-47-41(45)34-30-26-22-18-14-10-6-4-3-5-7-12-16-20-24-28-32-36-43/h3,5-6,10,12,16,18,22,39-40,43-44H,4,7-9,11,13-15,17,19-21,23-38H2,1-2H3/b5-3-,10-6-,16-12-,22-18-/t40-/m0/s1
• InChIKey: ZTQSILCRHPVHGO-XTBHDALFSA-N
• XLogP: 11.06
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.05
LogP ≤ 5	11.06
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 [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 157007879) is [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is ZTQSILCRHPVHGO-XTBHDALFSA-N. The full InChI is InChI=1S/C42H74O6/c1-39(2)33-29-25-21-17-13-9-8-11-15-19-23-27-31-35-42(46)48-40(37-44)38-47-41(45)34-30-26-22-18-14-10-6-4-3-5-7-12-16-20-24-28-32-36-43/h3,5-6,10,12,16,18,22,39-40,43-44H,4,7-9,11,13-15,17,19-21,23-38H2,1-2H3/b5-3-,10-6-,16-12-,22-18-/t40-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 675.05 g/mol, XLogP of 11.06, 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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157007879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).