[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

C40H66O7 — CID 157003468

About [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (PubChem CID 157003468) has the molecular formula C40H66O7 and a molecular weight of 658.96 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• PubChem CID: 157003468
• Molecular Formula: C40H66O7
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.48
• IUPAC Name: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H66O7/c1-3-5-7-8-9-10-11-12-13-14-18-26-32-39(44)46-34-38(43)35-47-40(45)33-27-19-16-15-17-23-29-37(42)31-25-21-20-24-30-36(41)28-22-6-4-2/h6,16-17,19-25,30-31,36-38,41-43H,3-5,7-15,18,26-29,32-35H2,1-2H3/b19-16-,21-20-,22-6-,23-17-,30-24+,31-25+/t36-,37+,38-/m1/s1
• InChIKey: IOKGFRVYCNBBPF-CSOSOHBXSA-N
• XLogP: 8.94
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	8.94
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-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate (CID 157003468) is [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is CC/C=C\C[C@@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

The InChIKey is IOKGFRVYCNBBPF-CSOSOHBXSA-N. The full InChI is InChI=1S/C40H66O7/c1-3-5-7-8-9-10-11-12-13-14-18-26-32-39(44)46-34-38(43)35-47-40(45)33-27-19-16-15-17-23-29-37(42)31-25-21-20-24-30-36(41)28-22-6-4-2/h6,16-17,19-25,30-31,36-38,41-43H,3-5,7-15,18,26-29,32-35H2,1-2H3/b19-16-,21-20-,22-6-,23-17-,30-24+,31-25+/t36-,37+,38-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate?

[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate has a molecular weight of 658.96 g/mol, XLogP of 8.94, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate is sourced from PubChem (CID 157003468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).