[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate

C₄₄H₇₆O₆ — CID 157006125

About [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate (PubChem CID 157006125) has the molecular formula C₄₄H₇₆O₆ and a molecular weight of 701.09 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate
• PubChem CID: 157006125
• Molecular Formula: C₄₄H₇₆O₆
• Molecular Weight: 701.09 g/mol
• Exact Mass: 700.56
• IUPAC Name: [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C44H76O6/c1-4-6-34-41(46)35-30-26-22-18-14-11-12-16-20-24-28-32-37-44(48)50-42(38-45)39-49-43(47)36-31-27-23-19-15-10-8-7-9-13-17-21-25-29-33-40(3)5-2/h6,11-12,18,20,22,24,26,30,34,40-42,45-46H,4-5,7-10,13-17,19,21,23,25,27-29,31-33,35-39H2,1-3H3/b12-11-,22-18-,24-20-,30-26+,34-6-/t40?,41?,42-/m0/s1
• InChIKey: UARJVQLKAZZONA-HKGBQUFVSA-N
• XLogP: 11.61
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.09
LogP ≤ 5	11.61
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-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate (CID 157006125) is [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate?

The InChIKey is UARJVQLKAZZONA-HKGBQUFVSA-N. The full InChI is InChI=1S/C44H76O6/c1-4-6-34-41(46)35-30-26-22-18-14-11-12-16-20-24-28-32-37-44(48)50-42(38-45)39-49-43(47)36-31-27-23-19-15-10-8-7-9-13-17-21-25-29-33-40(3)5-2/h6,11-12,18,20,22,24,26,30,34,40-42,45-46H,4-5,7-10,13-17,19,21,23,25,27-29,31-33,35-39H2,1-3H3/b12-11-,22-18-,24-20-,30-26+,34-6-/t40?,41?,42-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate?

[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate has a molecular weight of 701.09 g/mol, XLogP of 11.61, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxypropyl] 18-methylicosanoate is sourced from PubChem (CID 157006125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157006125 — identifiers, structure, computed properties (public domain)

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