[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate

C38H68O8 — CID 157003483

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

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate (PubChem CID 157003483) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate
• PubChem CID: 157003483
• Molecular Formula: C38H68O8
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.49
• IUPAC Name: [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C38H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(44)46-32(29-39)30-45-37(43)24-20-17-16-19-23-33-34(36(42)28-35(33)41)27-26-31(40)22-18-6-4-2/h26-27,31-34,36,39-40,42H,3-25,28-30H2,1-2H3/b27-26+/t31-,32-,33+,34+,36+/m0/s1
• InChIKey: HDDJAOOODIBRBY-XZBLSDEBSA-N
• XLogP: 7.93
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	7.93
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)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate (CID 157003483) is [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate.

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

The canonical SMILES for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](CO)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)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate?

The InChIKey is HDDJAOOODIBRBY-XZBLSDEBSA-N. The full InChI is InChI=1S/C38H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(44)46-32(29-39)30-45-37(43)24-20-17-16-19-23-33-34(36(42)28-35(33)41)27-26-31(40)22-18-6-4-2/h26-27,31-34,36,39-40,42H,3-25,28-30H2,1-2H3/b27-26+/t31-,32-,33+,34+,36+/m0/s1.

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

[(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate has a molecular weight of 652.95 g/mol, XLogP of 7.93, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propan-2-yl] pentadecanoate is sourced from PubChem (CID 157003483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).