(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

• ChemBase ID: 312864
• Molecular Formular: C24H30F2O6
• Molecular Mass: 452.4882064
• Monoisotopic Mass: 452.20104512
• SMILES: C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)CO)C)O)F)F)C
• Canonical SMILES: OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
• InChI: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
• InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• IUPAC Traditional name: capex
• Synonyms: Flucort-N; Fluocinolone acetonide (Flucort-N)

Database IDs

• CAS Number: 67-73-2

CALCULATED PROPERTIES

• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.351801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6043986
• LogD (pH = 7.4): 1.6043981
• Log P: 1.6043986
• Molar Refractivity: 111.4132 cm^3
• Polarizability: 43.155457 Å^3

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base