(1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 168344
• Molecular Formular: C25H35FO6
• Molecular Mass: 450.5402032
• Monoisotopic Mass: 450.24176706
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)COC(OCC)C)O)C)O)F)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C
• InChI: InChI=1S/C25H35FO6/c1-5-31-15(2)32-14-21(29)24(30)11-9-18-19-7-6-16-12-17(27)8-10-22(16,3)25(19,26)20(28)13-23(18,24)4/h8,10,12,15,18-20,28,30H,5-7,9,11,13-14H2,1-4H3/t15?,18-,19-,20-,22-,23-,24-,25-/m0/s1
• InChIKey: LTRRZXWSQLKVFA-SATCZDGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1R,2S,10S,11S,14R,15S,17S)-14-[2-(1-ethoxyethoxy)acetyl]-1-fluoro-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: 21-(1-Ethoxyethoxy)-isoflupredone

Database IDs

• PubChem SID: 162262476
• PubChem CID: 71316517

CALCULATED PROPERTIES

• Acid pKa: 12.576757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6091895
• LogD (pH = 7.4): 2.6091866
• Log P: 2.6091895
• Molar Refractivity: 118.2164 cm^3
• Polarizability: 45.9105 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane-Methanol; Methanol
• Apperance: Colorless Solid

DETAILS

Toronto Research Chemicals - E892010

Isoflupredone (I816600) derivative.