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80474-14-2 分子结构
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(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-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:470
分子式:C25H31F3O5S
平均质量:500.5708496
单一同位素质量:500.18442975
SMILES和InChIs

SMILES:
S(C(=O)[C@]1(OC(=O)CC)[C@@]2([C@H]([C@H]3[C@](F)([C@@H](O)C2)[C@@]2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]1C)C)CF
Canonical SMILES:
FCSC(=O)[C@@]1(OC(=O)CC)[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/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey:
WMWTYOKRWGGJOA-CENSZEJFSA-N

引用这个纪录

CBID:470 http://www.chembase.cn/molecule-470.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate
IUPAC传统名
fluticasone propionate
商标名
Advair Diskus 100/50
Advair Diskus 250/50
Advair Diskus 500/50
Cutivate
Flixonase
Flixotide
Flonase
Flovent
Flovent Diskus 100
Flovent Diskus 250
Flovent Diskus 50
Flovent HFA
Flunase
Advair Diskus
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 S-(fluoromethyl) ester
Fluticasone propionate
fluticasone propionate
Fluticasone Propionate
Flonase
Veramyst
Atemur Mite
CCI 18781
Cutivate
Flixonase
Flovent
Flutide
Flutide N
Flutivate
Zofluf
CAS号
80474-14-2
MDL号
MFCD00866007
PubChem SID
46506140
160963933
PubChem CID
444036

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.557201  质子受体
质子供体 LogD (pH = 5.5) 3.7180047 
LogD (pH = 7.4) 3.7180042  Log P 3.7180047 
摩尔折射率 121.6503 cm3 极化性 47.31395 Å3
极化表面积 80.67 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 3.69  LOG S -4.64 
溶解度 1.14e-02 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
0.51 mg/L (insoluble) expand 查看数据来源
Chloroform expand 查看数据来源
DMF expand 查看数据来源
DMSO expand 查看数据来源
DMSO: ≥10 mg/mL expand 查看数据来源
外观
white powder expand 查看数据来源
White Solid expand 查看数据来源
熔点
272-273°C dec. expand 查看数据来源
疏水性(logP)
3.4 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer expand 查看数据来源
RTECS编号
BV7980000 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
2 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
97% expand 查看数据来源
成盐信息
propionate expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C25H31F3O5S expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB00588 external link
Item Information
Drug Groups approved; investigational
Description Fluticasone propionate, a medium-potency synthetic corticosteroid, is used topically to relieve inflammatory and pruritic symptoms of dermatoses and psoriasis, intranasally to manage symptoms of allergic and non-allergic rhinitis, and orally for the treatment of asthma.
Indication For the maintenance treatment of asthma as prophylactic therapy and for patients requiring oral corticosteroid therapy for asthma.
Pharmacology Fluticasone propionate, a medium-potency synthetic corticosteroid, is used topically to relieve inflammatory and pruritic symptoms of dermatoses and psoriasis, intranasally to manage symptoms of allergic and non-allergic rhinitis, and orally for the treatment of asthma.
Affected Organisms
Humans and other mammals
Biotransformation Fluticasone propionate is metabolized in the liver by cytochrome P450 3A4-mediated hydrolysis of the 5-fluoromethyl carbothioate grouping. This transformation occurs in 1 metabolic step to produce the inactive 17-(beta)-carboxylic acid metabolite, the only known metabolite detected in man.
Absorption The extent of percutaneous absorption of topical corticosteroids is determined by many factors, including the vehicle and the integrity of the epidermal barrier.
Half Life 10 hours
Protein Binding 91%
Distribution * 2.3 to 16.7 L/kg
Clearance * 1093 mL/min
External Links
RxList
Drugs.com
Selleck Chemicals -  S1992 external link
Research Area: Immunology
Biological Activity:
Fluticasone propionate (Flonase, Veramyst) is a synthetic corticosteroid which is derived from fluticasone used to treat asthma and allergic rhinitis (hay fever). Fluticasone propionate (Flonase, Veramyst) is also used to treat eosinophilic esophagitis. In addition, fluticasone propionate is also available as a cream for the treatment of eczema and psoriasis. [1]References on Fluticasone propionate (Flonase, Veramyst)[1] http://en.wikipedia.org/wiki/Fluticasone_propionate, ,
Sigma Aldrich -  F9428 external link
Biochem/physiol Actions
Fluticasone propionate is a second generation glucocorticoid. Used as an anti-inflammatory agent for asthma. Shown to enhance eosinophil apoptosis in a concentration-dependent manner via the glucocorticoid receptor.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. F9428.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals -  F599500 external link
A derivative of Flumethasone. An antiallergic; anti-asthmatic; anti-inflammatory.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Fluticasone_propionate
  • 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)
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专利

专利

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