[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate

C41H74O8 — CID 157004108

About [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate

[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate (PubChem CID 157004108) has the molecular formula C41H74O8 and a molecular weight of 695.03 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
• PubChem CID: 157004108
• Molecular Formula: C41H74O8
• Molecular Weight: 695.03 g/mol
• Exact Mass: 694.54
• IUPAC Name: [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C41H74O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(46)48-32-35(43)33-49-41(47)28-24-20-19-22-26-36-37(39(45)31-38(36)44)30-29-34(42)25-21-6-4-2/h29-30,34-37,39,42-43,45H,3-28,31-33H2,1-2H3/b30-29+/t34-,35+,36+,37+,39+/m0/s1
• InChIKey: SONOMIXVHHEKLS-AXYFPJQCSA-N
• XLogP: 9.10
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.03
LogP ≤ 5	9.10
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-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate (CID 157004108) is [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate?

The InChIKey is SONOMIXVHHEKLS-AXYFPJQCSA-N. The full InChI is InChI=1S/C41H74O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(46)48-32-35(43)33-49-41(47)28-24-20-19-22-26-36-37(39(45)31-38(36)44)30-29-34(42)25-21-6-4-2/h29-30,34-37,39,42-43,45H,3-28,31-33H2,1-2H3/b30-29+/t34-,35+,36+,37+,39+/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate?

[(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate has a molecular weight of 695.03 g/mol, XLogP of 9.10, 33 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] octadecanoate is sourced from PubChem (CID 157004108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).