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127-31-1 分子结构
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(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

ChemBase编号:569
分子式:C21H29FO5
平均质量:380.4503632
单一同位素质量:380.19990225
SMILES和InChIs

SMILES:
F[C@]12[C@H]([C@H]3[C@@]([C@](O)(CC3)C(=O)CO)(C[C@@H]2O)C)CCC2=CC(=O)CC[C@]12C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F
InChI:
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
InChIKey:
AAXVEMMRQDVLJB-BULBTXNYSA-N

引用这个纪录

CBID:569 http://www.chembase.cn/molecule-569.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,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC传统名
fludrocortisone
商标名
9 .Alpha. Ff
9 Alpha Ff
9 alpha-Fludrocortisone
9 alpha-Fluorocortisol
9.Alpha.-Fluorocortisol
9.Alpha.-Fluorohydrocortisone
Alflorone
Astonin-H
F-COL
F-Cortef
Florinef
Fludrocortisona [INN-Spanish]
Fludrocortisone Acetate
Fludrocortisonum [INN-Latin]
Fludrocortone
Fludrone
Fludronef
Fluodrocortisone
Fluohydrisone
Fluohydrocortisone
Fluorocortisol
Fluorocortisone
ZK5
别名
Fludrocortisone
(11β)-9-Fluoro-11,17,21-trihydroxypregn-4-ene-3,20-dione
9α-Fluorohydrocortisone
9α-Fluoro-17-hydroxycorticosterone
Fluohydrisone
Astonin H-d5
NSC 11318
CAS号
127-31-1
PubChem SID
160964032
46508616
PubChem CID
31378

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
F428100 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 12.550707  质子受体
质子供体 LogD (pH = 5.5) 1.3187733 
LogD (pH = 7.4) 1.3187703  Log P 1.3187734 
摩尔折射率 96.928 cm3 极化性 38.038094 Å3
极化表面积 94.83 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.35  LOG S -3.23 
溶解度 2.24e-01 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
140 mg/L expand 查看数据来源
Chloroform expand 查看数据来源
DMSO expand 查看数据来源
Methanol expand 查看数据来源
外观
White to Off-White Solid expand 查看数据来源
熔点
244-246°C (dec.) expand 查看数据来源
疏水性(logP)
0.3 expand 查看数据来源
保存条件
Refrigerator expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00687 external link
Item Information
Drug Groups approved
Description A synthetic mineralocorticoid with anti-inflammatory activity. [PubChem]
Indication For partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenogenital syndrome.
Pharmacology Fludrocortisone is a synthetic adrenocortical steroid possessing very potent mineralocorticoid properties and high glucocorticoid activity. It is indicated as partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison’s disease and for the treatment of salt-losing adrenogenital syndrome. The physiologic action of fludrocortisone acetate is similar to that of hydrocortisone. However, the effects of fludrocortisone acetate, particularly on electrolyte balance, but also on carbohydrate metabolism, are considerably heightened and prolonged. Mineralocorticoids act on the distal tubules of the kidney to enhance the reabsorption of sodium ions from the tubular fluid into the plasma; they increase the urinary excretion of both potassium and hydrogen ions.
Toxicity Effects of overexposure include irritation, cardiac edema, increased blood volume, hypertension, cardiac arrhythmias, enlargement of the heart, headaches, and weakness of the extremities.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic, some renal.
Half Life 3.5 hours
Protein Binding High
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals -  F428100 external link
A mineralocorticoid.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Florey, K., et al.: Anal. Profiles Drug Subs., 3, 281 (1974)
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专利

专利

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互联网资源

互联网资源

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