[(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate

C45H80O8 — CID 157004803

About [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate

[(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate (PubChem CID 157004803) has the molecular formula C45H80O8 and a molecular weight of 749.13 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 157004803
• Molecular Formula: C45H80O8
• Molecular Weight: 749.13 g/mol
• Exact Mass: 748.59
• IUPAC Name: [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C45H80O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(51)53-39(36-46)37-52-44(50)31-27-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(47)29-25-6-4-2/h23,26,33-34,38-41,43,46-47,49H,3-22,24-25,27-32,35-37H2,1-2H3/b26-23-,34-33+/t38-,39-,40+,41+,43+/m0/s1
• InChIKey: SCSNBPJNBQQYDX-HGZVUVDRSA-N
• XLogP: 10.44
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.13
LogP ≤ 5	10.44
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-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate (CID 157004803) is [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate.

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

The canonical SMILES for [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C[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-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate?

The InChIKey is SCSNBPJNBQQYDX-HGZVUVDRSA-N. The full InChI is InChI=1S/C45H80O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-45(51)53-39(36-46)37-52-44(50)31-27-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(47)29-25-6-4-2/h23,26,33-34,38-41,43,46-47,49H,3-22,24-25,27-32,35-37H2,1-2H3/b26-23-,34-33+/t38-,39-,40+,41+,43+/m0/s1.

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

[(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate has a molecular weight of 749.13 g/mol, XLogP of 10.44, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 157004803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).