(1R,2S,8S,10S,11S,14R,15S,17S)-1,8-difluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate

• ChemBase编号: 167422
• 分子式: C25H32F2O6
• 平均质量: 466.5147864
• 单一同位素质量: 466.21669518
• 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)CO)OC(=O)CCC)C)O)F)F)C
• Canonical SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)CO
• InChI: InChI=1S/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
• InChIKey: BQEJAAIPKDQEPV-MXHGPKCJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,8S,10S,11S,14R,15S,17S)-1,8-difluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl butanoate
• IUPAC传统名: (1R,2S,8S,10S,11S,14R,15S,17S)-1,8-difluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl butanoate
• 别名: (6α,11β)-6,9-Difluoro-11,21-dihydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione; 6α,9-Difluoro Prednisolone 17-Butyrate; 21-Desacetyl Difluprednate; 21-Desacetyl Difluprednate

登记号

• CAS号: 23640-96-2
• PubChem SID: 162261555
• PubChem CID: 12986413

理论计算性质

• Acid pKa: 13.353764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5631075
• LogD (pH = 7.4): 2.563107
• Log P: 2.5631075
• 摩尔折射率: 116.2241 cm^3
• 极化性: 45.08009 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D445825

21-Desacetyl Difluprednate is an anti-inflammatory steroid.

参考文献

• Gardi, R., et al.: J. Med. Chem., 15, 556 (1972)
• Yagi, M., et al.: Chem. Pharm. Bull., 38, 2513 (1972)
• He, J., et al.: J. Pharm. Biomed Anal., 10, 289 (1972)