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51022-69-6 分子结构
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2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

ChemBase编号:173
分子式:C28H35FO7
平均质量:502.5717032
单一同位素质量:502.23668168
SMILES和InChIs

SMILES:
F[C@@]12[C@H]([C@H]3[C@@]([C@@]4(OC5(O[C@@H]4C3)CCCC5)C(=O)COC(=O)C)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
InChI:
InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
InChIKey:
ILKJAFIWWBXGDU-MOGDOJJUSA-N

引用这个纪录

CBID:173 http://www.chembase.cn/molecule-173.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
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate
IUPAC传统名
cyclocort
amcinonide
商标名
Cyclocort
别名
安西奈德
Amcinonide
Amcinonide
(11β,16α)-21-(Acetyloxy)-16,17-[cyclopentylidenebis(oxy)]-9-fluoro-11-hydroxypregna-1,4-diene-3,20-dione
Amciderm
Amcinonid
Amcinonide
CL 34699
Cyclocort
Penticort
Visderm
CAS号
51022-69-6
EC号
256-915-2
MDL号
MFCD00213379
PubChem SID
24890657
160963636
46506705
PubChem CID
443958

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

ALOGPS 2.1 JChem
Log P 3.16  LOG S -4.81 
溶解度 7.74e-03 g/l 
Log P 3.1952636  摩尔折射率 127.8767 cm3
极化性 50.165337 Å3 极化表面积 99.13 Å2
可自由旋转的化学键 里宾斯基五规则 false 
Acid pKa 13.633899  质子受体
质子供体 LogD (pH = 5.5) 3.1952636 
LogD (pH = 7.4) 3.1952634 

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)
疏水性(logP)
2.3 expand 查看数据来源
RTECS编号
TU3682500 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
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
级别
analytical standard, for drug analysis expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C28H35FO7 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00288 external link
Item Information
Drug Groups approved
Description Amcinonide is a corticosteroid. [Wikipedia]
Indication For the relief of the inflammatory and pruritic manifestations of corticosteroid-responsive dermatoses.
Pharmacology Amcinonide is a topical corticosteroid. The topical corticosteroids constitute a class of primarily synthetic steroids used as anti-inflammatory and antipruritic agents. Amcinonide reduces or inhibits the actions of chemicals in the body that cause inflammation, redness, and swelling. The mechanism of anti-inflammatory activity of the topical corticosteroids is unclear. Various laboratory methods, including vasoconstrictor assays, are used to compare and predict potencies and/or clinical efficacies of the topical corticosteroids. There is some evidence to suggest that a recognizable correlation exists between vasoconstrictor potency and therapeutic efficacy in man. When in an ointment form, amcinonide also helps the skin maintain moisture.
Toxicity Results from acute toxicity studies do not indicate that any risk of acute intoxication is to be expected following a single dermal application of an overdose (application over a large area under conditions favorable to absorption) or inadvertent oral ingestion.
Affected Organisms
Humans and other mammals
Biotransformation Once absorbed through the skin, topical corticosteroids are handled through pharmacokinetic pathways similar to systemically administered corticosteroids. Corticosteroids are metabolized primarily in the liver and are then excreted by the kidneys.
Absorption Topical corticosteroids can be absorbed from normal intact skin. Inflammation and/or other disease processes in the skin increase percutaneous absorption.
Elimination Corticosteroids are metabolized primarily in the liver and are then excreted by the kidneys.
Some of the topical corticosteroids and their metabolites are also excreted into the bile.
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Woodford, R., et al.: Curr. Ther. Res., 26, 301 (1979)
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专利

专利

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互联网资源

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