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

C43H76O8 — CID 157004392

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

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate (PubChem CID 157004392) has the molecular formula C43H76O8 and a molecular weight of 721.07 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate
• PubChem CID: 157004392
• Molecular Formula: C43H76O8
• Molecular Weight: 721.07 g/mol
• Exact Mass: 720.55
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C43H76O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(48)50-34-37(45)35-51-43(49)30-26-22-21-24-28-38-39(41(47)33-40(38)46)32-31-36(44)27-23-6-4-2/h21,24,31-32,36-40,44-46H,3-20,22-23,25-30,33-35H2,1-2H3/b24-21-,32-31+/t36-,37+,38+,39+,40-/m0/s1
• InChIKey: AFBSVTBDQFFPQG-PSGYSARJSA-N
• XLogP: 9.66
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.07
LogP ≤ 5	9.66
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,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate (CID 157004392) is [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate.

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

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate?

The InChIKey is AFBSVTBDQFFPQG-PSGYSARJSA-N. The full InChI is InChI=1S/C43H76O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(48)50-34-37(45)35-51-43(49)30-26-22-21-24-28-38-39(41(47)33-40(38)46)32-31-36(44)27-23-6-4-2/h21,24,31-32,36-40,44-46H,3-20,22-23,25-30,33-35H2,1-2H3/b24-21-,32-31+/t36-,37+,38+,39+,40-/m0/s1.

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

[(2R)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate has a molecular weight of 721.07 g/mol, XLogP of 9.66, 34 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,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 157004392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).