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

C45H76O6 — CID 157004505

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

[(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 157004505) has the molecular formula C45H76O6 and a molecular weight of 713.10 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 157004505
• Molecular Formula: C45H76O6
• Molecular Weight: 713.10 g/mol
• Exact Mass: 712.56
• IUPAC Name: [(2S)-2-hydroxy-3-icosanoyloxypropyl] (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)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H76O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-27-30-34-38-44(48)50-40-43(47)41-51-45(49)39-35-31-28-25-22-19-16-17-20-23-26-29-33-37-42(46)36-32-6-4-2/h6,17,19-20,22,26,28-29,31-33,37,42-43,46-47H,3-5,7-16,18,21,23-25,27,30,34-36,38-41H2,1-2H3/b20-17-,22-19-,29-26+,31-28-,32-6-,37-33+/t42?,43-/m0/s1
• InChIKey: DJLVWCUSERQVQR-MIIIJKTOSA-N
• XLogP: 11.92
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.10
LogP ≤ 5	11.92
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-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The IUPAC name of [(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 157004505) is [(2S)-2-hydroxy-3-icosanoyloxypropyl] (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-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-icosanoyloxypropyl] (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)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is DJLVWCUSERQVQR-MIIIJKTOSA-N. The full InChI is InChI=1S/C45H76O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-27-30-34-38-44(48)50-40-43(47)41-51-45(49)39-35-31-28-25-22-19-16-17-20-23-26-29-33-37-42(46)36-32-6-4-2/h6,17,19-20,22,26,28-29,31-33,37,42-43,46-47H,3-5,7-16,18,21,23-25,27,30,34-36,38-41H2,1-2H3/b20-17-,22-19-,29-26+,31-28-,32-6-,37-33+/t42?,43-/m0/s1.

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

[(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 713.10 g/mol, XLogP of 11.92, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-icosanoyloxypropyl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 157004505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).