[(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate

C48H84O8 — CID 157006351

About [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate

[(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006351) has the molecular formula C48H84O8 and a molecular weight of 789.19 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006351
• Molecular Formula: C48H84O8
• Molecular Weight: 789.19 g/mol
• Exact Mass: 788.62
• IUPAC Name: [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H84O8/c1-4-6-27-34-43(49)35-29-24-21-22-25-30-36-45(51)46(52)37-32-39-48(54)56-41-44(50)40-55-47(53)38-31-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-28-33-42(3)5-2/h6,21-22,24-25,27,29-30,35-36,42-46,49-52H,4-5,7-20,23,26,28,31-34,37-41H2,1-3H3/b24-21+,25-22-,27-6-,35-29+,36-30-/t42?,43-,44-,45+,46+/m1/s1
• InChIKey: UHZGEISRAQBLDF-RPKBUPDQSA-N
• XLogP: 11.12
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.19
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate (CID 157006351) is [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate is CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is UHZGEISRAQBLDF-RPKBUPDQSA-N. The full InChI is InChI=1S/C48H84O8/c1-4-6-27-34-43(49)35-29-24-21-22-25-30-36-45(51)46(52)37-32-39-48(54)56-41-44(50)40-55-47(53)38-31-26-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-28-33-42(3)5-2/h6,21-22,24-25,27,29-30,35-36,42-46,49-52H,4-5,7-20,23,26,28,31-34,37-41H2,1-3H3/b24-21+,25-22-,27-6-,35-29+,36-30-/t42?,43-,44-,45+,46+/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate?

[(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 789.19 g/mol, XLogP of 11.12, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).