[(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate

C36H64O8 — CID 157005562

About [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate

[(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate (PubChem CID 157005562) has the molecular formula C36H64O8 and a molecular weight of 624.90 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate
• PubChem CID: 157005562
• Molecular Formula: C36H64O8
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.46
• IUPAC Name: [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C36H64O8/c1-4-6-13-19-29(38)23-24-32-31(33(39)25-34(32)40)20-15-11-12-17-22-36(42)44-30(26-37)27-43-35(41)21-16-10-8-7-9-14-18-28(3)5-2/h23-24,28-32,34,37-38,40H,4-22,25-27H2,1-3H3/b24-23+/t28?,29-,30-,31+,32+,34+/m0/s1
• InChIKey: ZHUJZSNZTQURIR-ZJDVAWAESA-N
• XLogP: 7.00
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	7.00
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)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate (CID 157005562) is [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate?

The InChIKey is ZHUJZSNZTQURIR-ZJDVAWAESA-N. The full InChI is InChI=1S/C36H64O8/c1-4-6-13-19-29(38)23-24-32-31(33(39)25-34(32)40)20-15-11-12-17-22-36(42)44-30(26-37)27-43-35(41)21-16-10-8-7-9-14-18-28(3)5-2/h23-24,28-32,34,37-38,40H,4-22,25-27H2,1-3H3/b24-23+/t28?,29-,30-,31+,32+,34+/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate?

[(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate has a molecular weight of 624.90 g/mol, XLogP of 7.00, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] 10-methyldodecanoate is sourced from PubChem (CID 157005562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).