[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C44H74O6 — CID 157004297

About [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 157004297) has the molecular formula C44H74O6 and a molecular weight of 699.07 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 157004297
• Molecular Formula: C44H74O6
• Molecular Weight: 699.07 g/mol
• Exact Mass: 698.55
• IUPAC Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H74O6/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-29-33-37-43(47)49-39-42(46)40-50-44(48)38-34-30-27-24-21-18-15-16-19-22-25-28-32-36-41(45)35-31-6-4-2/h6,16,18-19,21,25,27-28,30-32,36,41-42,45-46H,3-5,7-15,17,20,22-24,26,29,33-35,37-40H2,1-2H3/b19-16-,21-18-,28-25+,30-27-,31-6-,36-32+/t41?,42-/m0/s1
• InChIKey: JQYCIZZOHDYVNU-LNQQONKKSA-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] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 157004297) is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is JQYCIZZOHDYVNU-LNQQONKKSA-N. The full InChI is InChI=1S/C44H74O6/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-29-33-37-43(47)49-39-42(46)40-50-44(48)38-34-30-27-24-21-18-15-16-19-22-25-28-32-36-41(45)35-31-6-4-2/h6,16,18-19,21,25,27-28,30-32,36,41-42,45-46H,3-5,7-15,17,20,22-24,26,29,33-35,37-40H2,1-2H3/b19-16-,21-18-,28-25+,30-27-,31-6-,36-32+/t41?,42-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-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] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 157004297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).