(1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

• ChemBase编号: 162008
• 分子式: C27H35FO7
• 平均质量: 490.5610032
• 单一同位素质量: 490.23668168
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)C)OC(=O)CC)C)C)O)F)C
• Canonical SMILES: CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)C
• InChI: InChI=1S/C27H35FO7/c1-6-23(33)35-27(22(32)14-34-16(3)29)15(2)11-20-19-8-7-17-12-18(30)9-10-24(17,4)26(19,28)21(31)13-25(20,27)5/h9-10,12,15,19-21,31H,6-8,11,13-14H2,1-5H3/t15-,19-,20-,21-,24-,25-,26-,27-/m0/s1
• InChIKey: KJYZDNSUFNSFOL-JLWJLQCMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• IUPAC传统名: (1R,2S,10S,11S,13S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl propanoate
• 别名: (11β,16β)-21-(Acetyloxy)-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione; 9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-Acetate 17-Propionate; Betamethasone 21-Acetate 17-Propionate

登记号

• CAS号: 5514-81-8
• PubChem SID: 162256143
• PubChem CID: 70270274

理论计算性质

• Acid pKa: 13.635476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2643564
• LogD (pH = 7.4): 3.2643561
• Log P: 3.2643564
• 摩尔折射率: 125.4228 cm^3
• 极化性: 49.152954 Å^3
• 极化表面积: 106.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 115-121°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B327040

Betamethasone 21-acetate-17-propionate is a related compound of Betamethasone dipropionate (B327005).

参考文献

• Grootveld, M., et al.: Biochem. Pharmacol., 37, 271 (1988)
• Chen, B., et al.: Steriods, 74, 30 (1988)
• Mikami, E., et al.: J. Pharm. Biomed. Anal., 28, 261 (1988)