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

C44H78O8 — CID 157004601

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

[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate (PubChem CID 157004601) has the molecular formula C44H78O8 and a molecular weight of 735.10 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate
• PubChem CID: 157004601
• Molecular Formula: C44H78O8
• Molecular Weight: 735.10 g/mol
• Exact Mass: 734.57
• IUPAC Name: [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=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/C44H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(49)51-35-38(46)36-52-44(50)31-27-23-22-25-29-39-40(42(48)34-41(39)47)33-32-37(45)28-24-6-4-2/h22,25,32-33,37-41,45-47H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39+,40+,41-/m0/s1
• InChIKey: JWXMYBJQHGMHTC-NLWBISGXSA-N
• XLogP: 10.05
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.10
LogP ≤ 5	10.05
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)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate (CID 157004601) is [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=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 [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate?

The InChIKey is JWXMYBJQHGMHTC-NLWBISGXSA-N. The full InChI is InChI=1S/C44H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(49)51-35-38(46)36-52-44(50)31-27-23-22-25-29-39-40(42(48)34-41(39)47)33-32-37(45)28-24-6-4-2/h22,25,32-33,37-41,45-47H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39+,40+,41-/m0/s1.

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

[(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate has a molecular weight of 735.10 g/mol, XLogP of 10.05, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 157004601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).