[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C41H72O7 — CID 157003996

About [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 157003996) has the molecular formula C41H72O7 and a molecular weight of 677.02 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 157003996
• Molecular Formula: C41H72O7
• Molecular Weight: 677.02 g/mol
• Exact Mass: 676.53
• IUPAC Name: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H72O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-40(45)47-35-39(44)36-48-41(46)34-28-32-38(43)31-26-23-22-25-30-37(42)29-24-20-10-8-6-4-2/h20,22-26,30-31,37-39,42-44H,3-19,21,27-29,32-36H2,1-2H3/b23-22+,24-20-,30-25+,31-26-/t37-,38-,39-/m1/s1
• InChIKey: FAVRMACATJXBRB-XBBZMHQQSA-N
• XLogP: 9.78
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.02
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 157003996) is [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is FAVRMACATJXBRB-XBBZMHQQSA-N. The full InChI is InChI=1S/C41H72O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-33-40(45)47-35-39(44)36-48-41(46)34-28-32-38(43)31-26-23-22-25-30-37(42)29-24-20-10-8-6-4-2/h20,22-26,30-31,37-39,42-44H,3-19,21,27-29,32-36H2,1-2H3/b23-22+,24-20-,30-25+,31-26-/t37-,38-,39-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 677.02 g/mol, XLogP of 9.78, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-octadecanoyloxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 157003996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).