Fluclorolone

C₂₁H₂₅Cl₂FO₅ — CID 76962649

About Fluclorolone

Fluclorolone (PubChem CID 76962649) has the molecular formula C₂₁H₂₅Cl₂FO₅ and a molecular weight of 447.33 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: Fluclorolone
• PubChem CID: 76962649
• Molecular Formula: C₂₁H₂₅Cl₂FO₅
• Molecular Weight: 447.33 g/mol
• Exact Mass: 446.11
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl
• InChI: InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1
• InChIKey: VTWKPILBIUBMDS-OTJLYDAYSA-N
• XLogP: 2.08
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.33
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Fluclorolone?

The IUPAC name of Fluclorolone (CID 76962649) is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-9,11-dichloro-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for Fluclorolone?

The canonical SMILES for Fluclorolone is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl.

What is the InChIKey of Fluclorolone?

The InChIKey is VTWKPILBIUBMDS-OTJLYDAYSA-N. The full InChI is InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1.

What are the key properties of Fluclorolone?

Fluclorolone has a molecular weight of 447.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Fluclorolone is sourced from PubChem (CID 76962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 76962649 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4546 — approved-drug record (CC BY-SA 4.0)

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