[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C43H72O6 — CID 157007824

About [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157007824) has the molecular formula C43H72O6 and a molecular weight of 685.04 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157007824
• Molecular Formula: C43H72O6
• Molecular Weight: 685.04 g/mol
• Exact Mass: 684.53
• IUPAC Name: [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H72O6/c1-4-5-6-7-23-28-33-40(44)34-29-24-19-15-12-13-17-21-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-20-16-11-9-8-10-14-18-22-27-32-39(2)3/h5-6,12-13,19,21,23-24,26,28-29,34,39-41,44-45H,4,7-11,14-18,20,22,25,27,30-33,35-38H2,1-3H3/b6-5-,13-12-,24-19-,26-21-,28-23-,34-29+/t40?,41-/m1/s1
• InChIKey: OJEKZMSCCHZCDH-IVAGTBGTSA-N
• XLogP: 11.00
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.04
LogP ≤ 5	11.00
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 [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157007824) is [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is OJEKZMSCCHZCDH-IVAGTBGTSA-N. The full InChI is InChI=1S/C43H72O6/c1-4-5-6-7-23-28-33-40(44)34-29-24-19-15-12-13-17-21-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-20-16-11-9-8-10-14-18-22-27-32-39(2)3/h5-6,12-13,19,21,23-24,26,28-29,34,39-41,44-45H,4,7-11,14-18,20,22,25,27,30-33,35-38H2,1-3H3/b6-5-,13-12-,24-19-,26-21-,28-23-,34-29+/t40?,41-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 685.04 g/mol, XLogP of 11.00, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157007824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).