Fluocortin butyl

C₂₆H₃₅FO₅ — CID 15942715

About Fluocortin butyl

Fluocortin butyl (PubChem CID 15942715) has the molecular formula C₂₆H₃₅FO₅ and a molecular weight of 446.56 g/mol. Its IUPAC name is butyl 2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: Fluocortin butyl
• PubChem CID: 15942715
• Molecular Formula: C₂₆H₃₅FO₅
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.25
• IUPAC Name: butyl 2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
• SMILES: CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1
• InChIKey: XWTIDFOGTCVGQB-FHIVUSPVSA-N
• XLogP: 3.99
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Fluocortin butyl?

The IUPAC name of Fluocortin butyl (CID 15942715) is butyl 2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate.

What is the SMILES notation for Fluocortin butyl?

The canonical SMILES for Fluocortin butyl is CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of Fluocortin butyl?

The InChIKey is XWTIDFOGTCVGQB-FHIVUSPVSA-N. The full InChI is InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1.

What are the key properties of Fluocortin butyl?

Fluocortin butyl has a molecular weight of 446.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Fluocortin butyl is sourced from PubChem (CID 15942715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15942715 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3234 — approved-drug record (CC BY-SA 4.0)

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