[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C47H80O6 — CID 157008650

About [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 157008650) has the molecular formula C47H80O6 and a molecular weight of 741.15 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 157008650
• Molecular Formula: C47H80O6
• Molecular Weight: 741.15 g/mol
• Exact Mass: 740.60
• IUPAC Name: [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H80O6/c1-4-5-6-7-8-9-10-15-19-22-25-28-32-37-44(49)38-33-30-35-39-46(50)52-42-45(41-48)53-47(51)40-34-29-26-23-20-17-14-12-11-13-16-18-21-24-27-31-36-43(2)3/h5-6,8-9,15,19,25,28,30,32-33,37,43-45,48-49H,4,7,10-14,16-18,20-24,26-27,29,31,34-36,38-42H2,1-3H3/b6-5-,9-8-,19-15-,28-25-,33-30-,37-32-/t44?,45-/m0/s1
• InChIKey: JFVBLELTHAMWDN-GTRPZGHQSA-N
• XLogP: 12.56
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.15
LogP ≤ 5	12.56
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)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 157008650) is [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is JFVBLELTHAMWDN-GTRPZGHQSA-N. The full InChI is InChI=1S/C47H80O6/c1-4-5-6-7-8-9-10-15-19-22-25-28-32-37-44(49)38-33-30-35-39-46(50)52-42-45(41-48)53-47(51)40-34-29-26-23-20-17-14-12-11-13-16-18-21-24-27-31-36-43(2)3/h5-6,8-9,15,19,25,28,30,32-33,37,43-45,48-49H,4,7,10-14,16-18,20-24,26-27,29,31,34-36,38-42H2,1-3H3/b6-5-,9-8-,19-15-,28-25-,33-30-,37-32-/t44?,45-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 741.15 g/mol, XLogP of 12.56, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(20-methylhenicosanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 157008650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).