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

C39H68O8 — CID 157003556

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

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate (PubChem CID 157003556) has the molecular formula C39H68O8 and a molecular weight of 664.97 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
• PubChem CID: 157003556
• Molecular Formula: C39H68O8
• Molecular Weight: 664.97 g/mol
• Exact Mass: 664.49
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)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/C39H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-30-33(41)31-47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h17,20,27-28,32-35,37,40-41,43H,3-16,18-19,21-26,29-31H2,1-2H3/b20-17-,28-27+/t32-,33+,34+,35+,37+/m0/s1
• InChIKey: NGAZINJXVCDPOY-DJAPEWNVSA-N
• XLogP: 8.10
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.97
LogP ≤ 5	8.10
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-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate (CID 157003556) is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate.

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

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)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 [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate?

The InChIKey is NGAZINJXVCDPOY-DJAPEWNVSA-N. The full InChI is InChI=1S/C39H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-30-33(41)31-47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h17,20,27-28,32-35,37,40-41,43H,3-16,18-19,21-26,29-31H2,1-2H3/b20-17-,28-27+/t32-,33+,34+,35+,37+/m0/s1.

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

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate has a molecular weight of 664.97 g/mol, XLogP of 8.10, 30 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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 157003556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).