[(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate

C₅₀H₈₆O₆ — CID 157006365

About [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate

[(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006365) has the molecular formula C₅₀H₈₆O₆ and a molecular weight of 783.23 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006365
• Molecular Formula: C₅₀H₈₆O₆
• Molecular Weight: 783.23 g/mol
• Exact Mass: 782.64
• IUPAC Name: [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C50H86O6/c1-4-6-7-8-9-10-11-18-22-25-28-31-35-40-47(52)41-36-33-38-43-50(54)56-48(44-51)45-55-49(53)42-37-32-29-26-23-20-17-15-13-12-14-16-19-21-24-27-30-34-39-46(3)5-2/h6-7,9-10,18,22,28,31,33,35-36,40,46-48,51-52H,4-5,8,11-17,19-21,23-27,29-30,32,34,37-39,41-45H2,1-3H3/b7-6-,10-9-,22-18-,31-28-,36-33-,40-35-/t46?,47?,48-/m0/s1
• InChIKey: CJNKIVHTGCEWFS-GJKXVHRFSA-N
• XLogP: 13.73
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.23
LogP ≤ 5	13.73
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-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate (CID 157006365) is [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is CJNKIVHTGCEWFS-GJKXVHRFSA-N. The full InChI is InChI=1S/C50H86O6/c1-4-6-7-8-9-10-11-18-22-25-28-31-35-40-47(52)41-36-33-38-43-50(54)56-48(44-51)45-55-49(53)42-37-32-29-26-23-20-17-15-13-12-14-16-19-21-24-27-30-34-39-46(3)5-2/h6-7,9-10,18,22,28,31,33,35-36,40,46-48,51-52H,4-5,8,11-17,19-21,23-27,29-30,32,34,37-39,41-45H2,1-3H3/b7-6-,10-9-,22-18-,31-28-,36-33-,40-35-/t46?,47?,48-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate?

[(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 783.23 g/mol, XLogP of 13.73, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157006365 — identifiers, structure, computed properties (public domain)

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