(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-14-carbothioic S-acid

• ChemBase编号: 167411
• 分子式: C24H30F2O5S
• 平均质量: 468.5538064
• 单一同位素质量: 468.1782015
• SMILES: C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](C[C@@H]2F)[C@H]2[C@](C[C@@H]1O)([C@]([C@@H](C2)C)(C(=O)S)OC(=O)CC)C)F)C
• Canonical SMILES: CCC(=O)O[C@]1(C(=O)S)[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/C24H30F2O5S/c1-5-19(29)31-24(20(30)32)12(2)8-14-15-10-17(25)16-9-13(27)6-7-21(16,3)23(15,26)18(28)11-22(14,24)4/h6-7,9,12,14-15,17-18,28H,5,8,10-11H2,1-4H3,(H,30,32)/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
• InChIKey: QGESYFOFLPJDJW-CQRCZTONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carbothioic S-acid
• IUPAC传统名: (1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-14-carbothioic S-acid
• 别名: (6α,11β,16α,17α)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-androsta-1,4-diene-17-carbothioic Acid; 6α,9α-Difluoro-11β-hydroxy-16α-methyl-3-oxo-17α-(propionyloxy)-androsta-1,4-diene-17β-carbothioic Acid

登记号

• CAS号: 80474-45-9
• PubChem SID: 162261544
• PubChem CID: 10053741

理论计算性质

• Acid pKa: 0.38534895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3417096
• LogD (pH = 7.4): 2.3416667
• Log P: 3.4846485
• 摩尔折射率: 117.2552 cm^3
• 极化性: 45.68399 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Ethanol; Ethyl Acetate; Methanol
• 外观: White Solid
• 熔点: 158-160°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D445765

An intermediate in the synthesis of Fluticasone Propionate.

参考文献

• Meltzer, E.O., et al.: J. Allergy Clin. Immunol., 86, 221 (1990)
• Mitchison, H.C., et al.: Gut, 32, 260 (1990)
• Phillipps, G.H., et al.: J. Med. Chem., 37, 3717 (1994)