[(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate

C48H84O6 — CID 157006340

About [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate

[(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006340) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006340
• Molecular Formula: C48H84O6
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.63
• IUPAC Name: [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H84O6/c1-4-6-7-8-28-33-38-45(49)39-34-29-24-21-22-26-31-36-41-48(52)54-43-46(50)42-53-47(51)40-35-30-25-20-18-16-14-12-10-9-11-13-15-17-19-23-27-32-37-44(3)5-2/h6-7,22,24,26,28-29,33-34,39,44-46,49-50H,4-5,8-21,23,25,27,30-32,35-38,40-43H2,1-3H3/b7-6-,26-22-,29-24-,33-28-,39-34+/t44?,45?,46-/m0/s1
• InChIKey: VIUNNUMIVPCCRG-PGKFHYMUSA-N
• XLogP: 13.17
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	13.17
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)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate (CID 157006340) is [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is VIUNNUMIVPCCRG-PGKFHYMUSA-N. The full InChI is InChI=1S/C48H84O6/c1-4-6-7-8-28-33-38-45(49)39-34-29-24-21-22-26-31-36-41-48(52)54-43-46(50)42-53-47(51)40-35-30-25-20-18-16-14-12-10-9-11-13-15-17-19-23-27-32-37-44(3)5-2/h6-7,22,24,26,28-29,33-34,39,44-46,49-50H,4-5,8-21,23,25,27,30-32,35-38,40-43H2,1-3H3/b7-6-,26-22-,29-24-,33-28-,39-34+/t44?,45?,46-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

[(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 757.19 g/mol, XLogP of 13.17, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).