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34097-16-0 分子结构
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2-[(1R,2S,8S,10S,11S,13R,14S,15S,17S)-1-chloro-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

ChemBase编号:717
分子式:C27H36ClFO5
平均质量:495.0231432
单一同位素质量:494.22353015
SMILES和InChIs

SMILES:
Cl[C@@]12[C@H]([C@H]3[C@@]([C@H]([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@]21C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(Cl)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
InChI:
InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
InChIKey:
SXYZQZLHAIHKKY-GSTUPEFVSA-N

引用这个纪录

CBID:717 http://www.chembase.cn/molecule-717.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-[(1R,2S,8S,10S,11S,13R,14S,15S,17S)-1-chloro-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate
2-[(1R,2S,8S,10S,11S,13R,14S,15S,17S)-1-chloro-8-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate
IUPAC传统名
cloderm
clocortolone
商标名
Cloderm
别名
Clocortolone
Clocortolone pivalate
(6α,11β,16α)-9-Chloro-21-(2,2-dimethyl-1-oxopropoxy)-6-fluoro-11-hydroxy-16-methypregna-1,4-diene-3,20-dione
9-Chloro-6α-fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-Pivalate
CL 68
Clocortolone trimethylacetate
Cloderm
Purantix
SH 863
Clocortolone Pivalate
CAS号
34097-16-0
PubChem SID
160964180
PubChem CID
5282493

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
C583810 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.806746  质子受体
质子供体 LogD (pH = 5.5) 4.7154837 
LogD (pH = 7.4) 4.7154837  Log P 4.7154837 
摩尔折射率 128.5903 cm3 极化性 50.176743 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 true 
Log P 4.17  LOG S -5.68 
溶解度 1.03e-03 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)
疏水性(logP)
3.8 expand 查看数据来源
MSDS下载
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质检报告
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详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00838 external link
Item Information
Drug Groups approved
Description Clocortolone is a medium potency corticosteroid that is often used as a topical cream for the relief of inflammatory oand pruritic (itching) arising from steroid-responsive dermatoses of the scalp.
Indication For short-term topical treatment of the inflammatory and pruritic manifestations of moderate to severe corticosteroid-responsive dermatoses of the scalp.
Pharmacology Like other topical corticosteroids, clocortolone has anti-inflammatory, antipruritic, and vasoconstrictive properties. Once absorbed through the skin, topical corticosteroids are handled through pharmacokinetic pathways similar to systemically administered corticosteroids. Clocortolone is a moderate potency topical corticosteroid that should not be used with occlusive dressings. It is recommended that treatment should be limited to 2 consecutive weeks and therapy should be discontinued when adequate results have been achieved.
Toxicity Topically applied clocortolone can be absorbed in sufficient amounts to produce systemic effects. Symptoms of overdose include thinning of skin and suppression of adrenal cortex (decreased ability to respond to stress).
Affected Organisms
Humans and other mammals
Biotransformation Metabolized, primarily in the liver, and then excreted by the kidneys.
Absorption Topical corticosteroids can be absorbed from intact healthy skin. The extent of percutaneous absorption of topical corticosteroids is determined by many factors, including the vehicle and the integrity of the epidermal barrier. Occlusion, inflammation and/or other disease processes in the skin may also increase percutaneous absorption.
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals -  C583810 external link
A corticosteroid used in the treatment of atopic dermatitis.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Torok, H.M. et al.: Cutis, 72, 161 (2003)
  • Svensson, A. et al.: Curr. Med. Res. Opin., 27, 1395 (2011):
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专利

专利

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互联网资源

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