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

C36H64O8 — CID 157003115

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

[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate (PubChem CID 157003115) has the molecular formula C36H64O8 and a molecular weight of 624.90 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
• PubChem CID: 157003115
• Molecular Formula: C36H64O8
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.46
• IUPAC Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=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/C36H64O8/c1-3-5-7-8-9-10-11-12-13-18-22-35(41)43-27-30(38)28-44-36(42)23-19-15-14-17-21-31-32(34(40)26-33(31)39)25-24-29(37)20-16-6-4-2/h24-25,29-32,34,37-38,40H,3-23,26-28H2,1-2H3/b25-24+/t29-,30-,31+,32+,34+/m0/s1
• InChIKey: DAYGRQOPQRVHEQ-BUZRLWTNSA-N
• XLogP: 7.15
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	7.15
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 [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate (CID 157003115) is [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate is CCCCCCCCCCCCC(=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 [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate?

The InChIKey is DAYGRQOPQRVHEQ-BUZRLWTNSA-N. The full InChI is InChI=1S/C36H64O8/c1-3-5-7-8-9-10-11-12-13-18-22-35(41)43-27-30(38)28-44-36(42)23-19-15-14-17-21-31-32(34(40)26-33(31)39)25-24-29(37)20-16-6-4-2/h24-25,29-32,34,37-38,40H,3-23,26-28H2,1-2H3/b25-24+/t29-,30-,31+,32+,34+/m0/s1.

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

[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate has a molecular weight of 624.90 g/mol, XLogP of 7.15, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] tridecanoate is sourced from PubChem (CID 157003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).