[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C41H70O6 — CID 157004048

About [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 157004048) has the molecular formula C41H70O6 and a molecular weight of 659.01 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 157004048
• Molecular Formula: C41H70O6
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.52
• IUPAC Name: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H70O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-40(44)46-36-39(43)37-47-41(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-38(42)32-6-4-2/h6,15-16,20,22-23,25-26,29,32,38-39,42-43H,3-5,7-14,17-19,21,24,27-28,30-31,33-37H2,1-2H3/b16-15-,23-20-,25-22-,29-26+,32-6-/t38?,39-/m1/s1
• InChIKey: XAFCFXIWNKEHDF-DIXNLJASSA-N
• XLogP: 10.59
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	10.59
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 [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 157004048) is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is XAFCFXIWNKEHDF-DIXNLJASSA-N. The full InChI is InChI=1S/C41H70O6/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-40(44)46-36-39(43)37-47-41(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-38(42)32-6-4-2/h6,15-16,20,22-23,25-26,29,32,38-39,42-43H,3-5,7-14,17-19,21,24,27-28,30-31,33-37H2,1-2H3/b16-15-,23-20-,25-22-,29-26+,32-6-/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 659.01 g/mol, XLogP of 10.59, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 157004048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).