[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate

C38H64O7 — CID 157003363

About [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate

[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate (PubChem CID 157003363) has the molecular formula C38H64O7 and a molecular weight of 632.92 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate
• PubChem CID: 157003363
• Molecular Formula: C38H64O7
• Molecular Weight: 632.92 g/mol
• Exact Mass: 632.47
• IUPAC Name: [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C38H64O7/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(43)45-34(30-39)31-44-37(42)24-20-17-16-19-22-32-26-29-36(41)35(32)28-27-33(40)23-18-6-4-2/h16,19,26-29,32-35,39-40H,3-15,17-18,20-25,30-31H2,1-2H3/b19-16-,28-27+/t32-,33-,34-,35+/m0/s1
• InChIKey: DJPCGBUNVOWRSG-OPEAPXQLSA-N
• XLogP: 8.51
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.92
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate (CID 157003363) is [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate is CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate?

The InChIKey is DJPCGBUNVOWRSG-OPEAPXQLSA-N. The full InChI is InChI=1S/C38H64O7/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(43)45-34(30-39)31-44-37(42)24-20-17-16-19-22-32-26-29-36(41)35(32)28-27-33(40)23-18-6-4-2/h16,19,26-29,32-35,39-40H,3-15,17-18,20-25,30-31H2,1-2H3/b19-16-,28-27+/t32-,33-,34-,35+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate?

[(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate has a molecular weight of 632.92 g/mol, XLogP of 8.51, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] pentadecanoate is sourced from PubChem (CID 157003363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).