80474-45-9 (氟替卡松丙酸酯中间体,6a,9a-Difluoro-11b-hydroxy-16a-methyl-3-oxo-17a-(propionyloxy)-androsta-1,4-diene-17b-carbothioic Acid)

快速询单

结构式：

氟替卡松丙酸酯中间体MOL文件

CAS号：

80474-45-9

中文名称：

氟替卡松丙酸酯中间体

英文名称：

6a,9a-Difluoro-11b-hydroxy-16a-methyl-3-oxo-17a-(propionyloxy)-androsta-1,4-diene-17b-carbothioic Acid

分子式：

C₂₄H₃₀F₂O₅S

分子量：

468.553813457489

API：

Fluticasone

氟替卡松丙酸酯中间体(80474-45-9)名称与标识符

名称

中文别名：

氟替卡松丙酸酯中间体;(6a,11b,16a,17a)-6,9-二氟-11-羟基-16-甲基-3-氧代-17-(1-氧代丙氧基)-雄甾-1,4-二烯-17-硫代甲酸;氟替卡松丙酸酯中间体 E;氟替卡松丙酸酯中间体3;氟替卡松中间体FT4;17Β-硫代羧基-6Α,9Α-二氟-11Β-羟基-16Α-甲基-17Α-(丙酰氧基)-3-氧代雄甾-1,4-二烯;氟替卡松丙酸酯中间体E;

英文别名：

(6alpha,11beta,,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxo-propoxy)androsta-1,4-diene-17-carbothioic acid;6α,9α-Difluoro-11β-hydroxy-16α-methyl-3-oxo-17α-(propionyloxy)-androsta-1,4-diene-17β-carbothioic Ac;6α,9α-Difluoro-11β-hydroxy-16α-methyl-3-oxo-17α-(propionyloxy)-androsta-1,4-diene-17β-carbothioic Acid;Androsta-1,4-diene-17- carbothioic acid, 6,9-difluoro -11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6α,11β, 16α,17α)-;FLUTICASONE PROPIONATE INTERMEDIATE;NS1643;6,9-DIFLUORO-11B-HYRDOXY-16-METHYL-3-OXO-17-PROPIONYLOXYANDROSTA-1,4-DIENE-17B-CARBPTHIOCACID;6a,9a-difluoro-l1~-hydroxy-l6a-methyl- 17a-propionyloxy-3-oxoandrosta-l,4-diene-l7~-carbothioic acid;Androsta-1,4-diene-17-carbothioic acid;des-fluoromethyl flutione;Fluticasone intermediate;AMY38237;A-hydroxy-16;6?,9?-Difluoro-11?-hydroxy-16?-methyl-3-oxo-17?-(propionyloxy)-androsta-1,4-diene-17?-carbothioic Acid;6alpha,9-Difluoro-11beta-hydroxy-16alpha-methyl-3-oxo-17-(propanoyloxy)androsta-1,4-diene-17beta-carbothioic Acid;YXC5X4NLK5;AKOS015967425;Androsta-1,4-diene-17-carbothioic acid, 6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, (6alpha,11beta,16alpha,17alpha)-;6 alpha ,9 alpha -Difluoro-11 beta -hydroxy-16 alpha -methyl-3-oxo-17 alpha -(propionyloxy)-androsta-1,4-diene-17 beta -carbothioic Acid;80474-45-9;(6a,11b,16a,17a)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-androsta-1,4-diene-17-carbothioic acid;(6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid;(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid;UNII-YXC5X4NLK5;A-carbothioic Acid;ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID, 6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)-, (6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-;(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(propionyloxy)androsta-1,4-diene-17-carbothioic S-acid;6alpha,9alpha-Difluoro-11beta-hydroxy-16alpha-methyl-3-oxo-17alpha-(propionyloxy)-androsta-1,4-diene-17beta-carbothioic Acid;(6.ALPHA.,11.BETA.,16.ALPHA.,17.ALPHA.)-6,9-DIFLUORO-11-HYDROXY-16-METHYL-3-OXO-17-(1-OXOPROPOXY)ANDROSTA-1,4-DIENE-17-CARBOTHIOIC ACID;SCHEMBL192154;DTXSID401019402;A-Difluoro-11;A,9;6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid;E80375;(6alpha,11beta,,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxo-propoxy)androsta-1,4-diene-17-carbothioic acid;(6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-androsta-1,4-diene-17-carbothioic acid;6;A-(propionyloxy)-androsta-1,4-diene-17;A-methyl-3-oxo-17;(6α,11β,16α,17α)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid (ACI);6a,9a-Difluoro-11β-hydroxy-16α-methyl-3-oxo-17α-propionyloxyandrosta-1,4-diene-17β-carbothioic acid;Fluticasone Propionate Intermediate Impurity E;

标识符

InChIKey：

QGESYFOFLPJDJW-CQRCZTONSA-N

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

SMILES：

O([C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(C=C[C@]4(C)[C@]3([C@H](C[C@]12C)O)F)=O)C(S)=O)C(=O)CC

氟替卡松丙酸酯中间体(80474-45-9)物化性质

实验特性

LogP : 3.69960
PSA : 119.47000
折射率 : 1.566
沸点 : 563.3±50.0 °C at 760 mmHg
熔点 : 158-160?C
蒸气压 : 0.0±3.5 mmHg at 25°C
闪点 : 294.5±30.1 °C
溶解度 : Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
颜色与性状 : No data available
密度 : 1.31

计算特性

精确分子量 : 468.17800
氢键供体数量 : 2
氢键受体数量 : 8
可旋转化学键数量 : 4
同位素质量 : 468.178
重原子数量 : 32
复杂度 : 949
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 9
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.2
拓扑分子极性表面积 : 81.7A^2

氟替卡松丙酸酯中间体(80474-45-9)安全信息

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氟替卡松丙酸酯中间体(80474-45-9)合成路线

合成路线：2 步

28416-82-2

80474-45-9

反应条件：

1.1 Reagents: 1,1′-Carbonyldiimidazole Solvents: Dimethylformamide ; 4 h, rt
1.2 Reagents: Hydrogen sulfide ; 30 min, rt; 4 h, rt
1.3 Reagents: Hydrochloric acid Solvents: Water ; cooled
2.1 Reagents: Triethylamine Solvents: Dichloromethane ; -5 °C; 1 h, -5 °C

参考文献：

Synthesis of substances related to fluticasone propionate

Zheng, Jin; et al, Organic Preparations and Procedures International, 2008, 40(6), 566-571

合成路线：3 步

28416-82-2

123-62-6

80474-45-9

反应条件：

1.1 Reagents: Triethylamine Solvents: Acetone ; 10 - 15 °C; 4 h, 25 °C
1.2 Reagents: N,N-Diethylaniline ; 10 - 15 °C; 1 h, 25 °C
1.3 Reagents: Hydrochloric acid Solvents: Water ; pH 1.0 - 1.5, 0 °C
2.1 Reagents: Triethylamine , Sodium iodide Solvents: Acetone , Water ; 10 - 15 °C; 6 h, 30 °C
2.2 Solvents: Dimethylformamide , Water ; rt → 0 °C; 1 h, 0 °C
3.1 Reagents: Potassium carbonate Solvents: Methanol ; 5 h, 25 °C
3.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1.5 - 2.0

参考文献：

Improved Synthesis of Fluticasone Propionate

Zhou, Jiadi; et al, Organic Process Research & Development, 2014, 18(8), 928-933

合成路线：4 步

1744-65-6

80474-45-9

反应条件：

1.1 Reagents: Sodium hypobromite Solvents: 1,4-Dioxane , Water ; < 8 °C; 5 h, < 8 °C
1.2 Reagents: Sodium sulfite Solvents: Water
1.3 Reagents: Hydrochloric acid Solvents: Water ; pH 1.0 - 2.0
2.1 Reagents: Triethylamine Solvents: Acetone ; 10 - 15 °C; 4 h, 25 °C
2.2 Reagents: N,N-Diethylaniline ; 10 - 15 °C; 1 h, 25 °C
2.3 Reagents: Hydrochloric acid Solvents: Water ; pH 1.0 - 1.5, 0 °C
3.1 Reagents: Triethylamine , Sodium iodide Solvents: Acetone , Water ; 10 - 15 °C; 6 h, 30 °C
3.2 Solvents: Dimethylformamide , Water ; rt → 0 °C; 1 h, 0 °C
4.1 Reagents: Potassium carbonate Solvents: Methanol ; 5 h, 25 °C
4.2 Reagents: Hydrochloric acid Solvents: Water ; pH 1.5 - 2.0

参考文献：

Improved Synthesis of Fluticasone Propionate

Zhou, Jiadi; et al, Organic Process Research & Development, 2014, 18(8), 928-933