Travoprost

C₂₆H₃₅F₃O₆ — CID 5282226

About Travoprost

Travoprost (PubChem CID 5282226) has the molecular formula C₂₆H₃₅F₃O₆ and a molecular weight of 500.55 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: Travoprost
• PubChem CID: 5282226
• Molecular Formula: C₂₆H₃₅F₃O₆
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.24
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=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/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
• InChIKey: MKPLKVHSHYCHOC-AHTXBMBWSA-N
• XLogP: 4.43
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 Travoprost?

The IUPAC name of Travoprost (CID 5282226) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for Travoprost?

The canonical SMILES for Travoprost is CC(C)OC(=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 Travoprost?

The InChIKey is MKPLKVHSHYCHOC-AHTXBMBWSA-N. The full InChI is InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1.

What are the key properties of Travoprost?

Travoprost has a molecular weight of 500.55 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Travoprost is sourced from PubChem (CID 5282226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5282226 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2716 — approved-drug record (CC BY-SA 4.0)

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