[(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C45H76O7 — CID 157004476

About [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 157004476) has the molecular formula C45H76O7 and a molecular weight of 729.10 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 157004476
• Molecular Formula: C45H76O7
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.56
• IUPAC Name: [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H76O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-37-44(49)51-39-43(48)40-52-45(50)38-32-26-30-36-42(47)35-29-24-21-19-20-23-28-34-41(46)33-27-6-4-2/h6,20-21,23-24,27-30,34-36,41-43,46-48H,3-5,7-19,22,25-26,31-33,37-40H2,1-2H3/b23-20-,24-21-,27-6-,34-28+,35-29+,36-30-/t41-,42-,43-/m1/s1
• InChIKey: HYEGKSQROGGWSO-XHKGPMDOSA-N
• XLogP: 10.89
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.10
LogP ≤ 5	10.89
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-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 157004476) is [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is HYEGKSQROGGWSO-XHKGPMDOSA-N. The full InChI is InChI=1S/C45H76O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-37-44(49)51-39-43(48)40-52-45(50)38-32-26-30-36-42(47)35-29-24-21-19-20-23-28-34-41(46)33-27-6-4-2/h6,20-21,23-24,27-30,34-36,41-43,46-48H,3-5,7-19,22,25-26,31-33,37-40H2,1-2H3/b23-20-,24-21-,27-6-,34-28+,35-29+,36-30-/t41-,42-,43-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 729.10 g/mol, XLogP of 10.89, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-icosanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 157004476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).