2-[(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

• ChemBase编号: 169290
• 分子式: C24H29FO6
• 平均质量: 432.4818632
• 单一同位素质量: 432.19481687
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1CC(=C)[C@@]2(C(=O)COC(=O)C)O)C)O)F)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)C(=C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1
• InChIKey: DEFOZIFYUBUHHU-IYQKUMFPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
• 别名: (11β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxy-16-methylenepregna-1,4-diene-3,20-dione; 9-Fluoro-16-methyleneprednisolone-21-acetate; 9α-Fluoro-16-methyleneprednisolone 21-acetate; 9α-Fluprednylidene 21-Acetate; Corticoderm; Decoderm; Emecort; Etacortin; Fluprednylidene 21-Acetate; Fluprednylidene Acetate; StL 1106; Fluprednidene Acetate

登记号

• CAS号: 1255-35-2
• PubChem SID: 162263422
• PubChem CID: 9980241

理论计算性质

• Acid pKa: 12.1154375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8530029
• LogD (pH = 7.4): 1.8529947
• Log P: 1.853003
• 摩尔折射率: 111.3449 cm^3
• 极化性: 43.222637 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F598600

Anti-inflammatory (topical).

参考文献

• Werder, et al.: Arzneim.-Forsch., 18, 7 (1968)