基本情報
- CAS
398454-98-3- 標準SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF- InChIKey
PARAMFLYQAFFQH-VLSRWLAYSA-N- 分子式
- C27H31F3O6S
- 平均分子量
- 540.6 g/mol
名称と識別子
- 優先名称
- Dealkyl Fluticasone Furoate
- IUPAC
- [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
- 英語名
- Fluticasone Impurity
- 分子式
- C27H31F3O6S
- 分子量
- 540.59
名称と別名
Dealkyl Fluticasone Furoate398454-98-3Fluticasone Impurity N31,2-Dihydrofluticasone furoateSCHEMBL4004105(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylateFluticasone Impurity 35Fluticasone Impurity 45Fluticasone furoate impurity 10Fluticasone Furoate 1,2 dihydroFluticasone furoate impurity 15Androst-4-ene-17-carbothioic acid, 6,9-difluoro-17-[(2-furanylcarbonyl)oxy]-11-hydroxy-16-methyl-3-oxo-, S-(fluoromethyl) ester, (6α,11β,16α,17α)- (9CI)
名称をさらに表示
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17- (((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo- 2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-17-yl furan-2-carboxylate(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-Difluoro-17-(((fluoromethyl)thio)carbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl furan-2-carboxylate (Fluticasone impurity)
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 119 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,040
物理化学的性質
- 沸点
- 624.2 · 624.2±55.0 °C(Predicted)
- 比重(密度)
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 12.61 · 12.61±0.70(Predicted)
化学と産業
応用分野
使用Dealkyl Fluticasone Furoate is a Fluticasone Furoate(F599510) raw material impurity which is a synthetic corticosteroid derived from fluticasone for treatment of seasonal allergic rhinitis.
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