[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C44H74O6 — CID 157004285

About [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 157004285) has the molecular formula C44H74O6 and a molecular weight of 699.07 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 157004285
• Molecular Formula: C44H74O6
• Molecular Weight: 699.07 g/mol
• Exact Mass: 698.55
• IUPAC Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)37-38-44(48)50-40-42(46)39-49-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33,35,41-42,45-46H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,34,36-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,35-33-/t41?,42-/m0/s1
• InChIKey: OEYADOCQQOLBNT-LQWNYMMOSA-N
• XLogP: 11.53
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.07
LogP ≤ 5	11.53
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)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 157004285) is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is OEYADOCQQOLBNT-LQWNYMMOSA-N. The full InChI is InChI=1S/C44H74O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45)37-38-44(48)50-40-42(46)39-49-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33,35,41-42,45-46H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,34,36-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,35-33-/t41?,42-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 699.07 g/mol, XLogP of 11.53, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 157004285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).