(1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-17-(acetyloxy)-1-fluoro-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl acetate

• ChemBase ID: 169147
• Molecular Formular: C26H33FO6
• Molecular Mass: 460.5350232
• Monoisotopic Mass: 460.226117
• SMILES: C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)C)OC(=O)C)C)OC(=O)C)F)C)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@@]1(F)[C@@]1(C)C=CC(=O)C=C1[C@H](C3)C)CC[C@]2(OC(=O)C)C(=O)C
• InChI: InChI=1S/C26H33FO6/c1-14-11-21-19-8-10-25(15(2)28,33-17(4)30)24(19,6)13-22(32-16(3)29)26(21,27)23(5)9-7-18(31)12-20(14)23/h7,9,12,14,19,21-22H,8,10-11,13H2,1-6H3/t14-,19-,21-,22-,23-,24-,25-,26-/m0/s1
• InChIKey: NGMNTLKCALJINN-FAYJBFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-17-(acetyloxy)-1-fluoro-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl acetate
• IUPAC Traditional name: (1R,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-17-(acetyloxy)-1-fluoro-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl acetate
• Synonyms: 9-Fluoro-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione Diacetate; Fluorometholone 11,17-Diacetate

Database IDs

• PubChem SID: 162263279
• PubChem CID: 71316842

CALCULATED PROPERTIES

• Acid pKa: 17.74351
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.303115
• LogD (pH = 7.4): 3.303115
• Log P: 3.303115
• Molar Refractivity: 119.1707 cm^3
• Polarizability: 46.66043 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593160

An impurity of Fluorometholone Acetate (F593150).