(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-13-(2H3)methyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 169035
• 分子式: C22H28F2O5
• 平均质量: 410.4515264
• 单一同位素质量: 410.19048044
• 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]([C@@]2(C(=O)CO)O)C)C)O)F)F)C
• Canonical SMILES: OCC(=O)[C@@]1(O)[C@@H](C)C[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
• InChI: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
• InChIKey: WXURHACBFYSXBI-XHIJKXOTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-13-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-13-(^2H₃)methyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (6α,11β,16α)-6,9-Difluoro-11,17,21-trihydroxy-16-(methyl-d3)pregna-1,4-diene-3,20-dione; 6α,9α-Difluoro-16α-(methyl-d3)prednisolone; 6α-Fluorodexamethasone-d3; 6α-Fluorodexamethazone-d3; Anaprime-d3; Aniprime-d3; Aniprome-d3; Cortexillar-d3; Flucort-d3; Flucorticin-d3; Flumetasone-d3; Flumethason-d3; Fluvet-d3; Methagon-d3; NSC 5402-d3; NSC 54702-d3; RS 2177-d3; U 10974-d3; Vecort; Flumethasone-d3

登记号

• PubChem SID: 162263167
• PubChem CID: 71316783

理论计算性质

• Acid pKa: 12.418192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3418503
• LogD (pH = 7.4): 1.3418462
• Log P: 1.3418504
• 摩尔折射率: 102.3163 cm^3
• 极化性: 39.40079 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 231-234°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F455002

Labelled Flumethasone (F455000). A glucocorticoid. An anti-inflammatory.

参考文献

• Matuszewski, B, et al.: Anal. Chem., 75, 3019 (2003)
• Fekete, S., et al.: J. Pharm. Biomed. Anal., 49, 64 (2003)