[(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] 19-methylicosanoate

C44H76O7 — CID 157008350

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] 19-methylicosanoate

[(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] 19-methylicosanoate (PubChem CID 157008350) has the molecular formula C44H76O7 and a molecular weight of 717.08 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] 19-methylicosanoate.

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] 19-methylicosanoate
• PubChem CID: 157008350
• Molecular Formula: C44H76O7
• Molecular Weight: 717.08 g/mol
• Exact Mass: 716.56
• 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] 19-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H76O7/c1-4-5-21-28-39(46)32-33-41-38(31-34-42(41)47)27-23-19-20-24-29-43(48)50-36-40(35-45)51-44(49)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-37(2)3/h19,23,31-34,37-41,45-46H,4-18,20-22,24-30,35-36H2,1-3H3/b23-19-,33-32+/t38-,39-,40-,41+/m0/s1
• InChIKey: NFLLVDPBZHEHRU-YGRPOZQYSA-N
• XLogP: 10.71
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.08
LogP ≤ 5	10.71
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] 19-methylicosanoate?

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] 19-methylicosanoate (CID 157008350) 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] 19-methylicosanoate.

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] 19-methylicosanoate?

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] 19-methylicosanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

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] 19-methylicosanoate?

The InChIKey is NFLLVDPBZHEHRU-YGRPOZQYSA-N. The full InChI is InChI=1S/C44H76O7/c1-4-5-21-28-39(46)32-33-41-38(31-34-42(41)47)27-23-19-20-24-29-43(48)50-36-40(35-45)51-44(49)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-37(2)3/h19,23,31-34,37-41,45-46H,4-18,20-22,24-30,35-36H2,1-3H3/b23-19-,33-32+/t38-,39-,40-,41+/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] 19-methylicosanoate?

[(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] 19-methylicosanoate has a molecular weight of 717.08 g/mol, XLogP of 10.71, 34 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] 19-methylicosanoate is sourced from PubChem (CID 157008350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).