Fluprednisolone

C₂₁H₂₇FO₅ — CID 5876

About Fluprednisolone

Fluprednisolone (PubChem CID 5876) has the molecular formula C₂₁H₂₇FO₅ and a molecular weight of 378.44 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: Fluprednisolone
• PubChem CID: 5876
• Molecular Formula: C₂₁H₂₇FO₅
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.18
• IUPAC Name: (6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
• InChI: InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1
• InChIKey: MYYIMZRZXIQBGI-HVIRSNARSA-N
• XLogP: 1.51
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Fluprednisolone?

The IUPAC name of Fluprednisolone (CID 5876) is (6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for Fluprednisolone?

The canonical SMILES for Fluprednisolone is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.

What is the InChIKey of Fluprednisolone?

The InChIKey is MYYIMZRZXIQBGI-HVIRSNARSA-N. The full InChI is InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1.

What are the key properties of Fluprednisolone?

Fluprednisolone has a molecular weight of 378.44 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Fluprednisolone is sourced from PubChem (CID 5876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5876 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1216 — approved-drug record (CC BY-SA 4.0)

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