Fluprostenol

C₂₃H₂₉F₃O₆ — CID 5311100

About Fluprostenol

Fluprostenol (PubChem CID 5311100) has the molecular formula C₂₃H₂₉F₃O₆ and a molecular weight of 458.47 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: Fluprostenol
• PubChem CID: 5311100
• Molecular Formula: C₂₃H₂₉F₃O₆
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.19
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
• InChIKey: WWSWYXNVCBLWNZ-QIZQQNKQSA-N
• XLogP: 3.56
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 Fluprostenol?

The IUPAC name of Fluprostenol (CID 5311100) is (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for Fluprostenol?

The canonical SMILES for Fluprostenol is O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of Fluprostenol?

The InChIKey is WWSWYXNVCBLWNZ-QIZQQNKQSA-N. The full InChI is InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1.

What are the key properties of Fluprostenol?

Fluprostenol has a molecular weight of 458.47 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Fluprostenol is sourced from PubChem (CID 5311100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5311100 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5546 — approved-drug record (CC BY-SA 4.0)

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