[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate

C48H86O8 — CID 157006263

About [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate (PubChem CID 157006263) has the molecular formula C48H86O8 and a molecular weight of 791.21 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 157006263
• Molecular Formula: C48H86O8
• Molecular Weight: 791.21 g/mol
• Exact Mass: 790.63
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H86O8/c1-4-6-25-31-41(49)35-36-44-43(45(51)37-46(44)52)32-27-23-24-29-34-48(54)56-39-42(50)38-55-47(53)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-40(3)5-2/h23,27,35-36,40-45,49-51H,4-22,24-26,28-34,37-39H2,1-3H3/b27-23-,36-35+/t40?,41-,42+,43+,44+,45-/m0/s1
• InChIKey: OOYDVFUHKISOIH-CEVHQGGPSA-N
• XLogP: 11.46
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.21
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate (CID 157006263) is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is OOYDVFUHKISOIH-CEVHQGGPSA-N. The full InChI is InChI=1S/C48H86O8/c1-4-6-25-31-41(49)35-36-44-43(45(51)37-46(44)52)32-27-23-24-29-34-48(54)56-39-42(50)38-55-47(53)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-40(3)5-2/h23,27,35-36,40-45,49-51H,4-22,24-26,28-34,37-39H2,1-3H3/b27-23-,36-35+/t40?,41-,42+,43+,44+,45-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate?

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 791.21 g/mol, XLogP of 11.46, 38 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 157006263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).