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66734-13-2 分子结构
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2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

ChemBase编号:125
分子式:C28H37ClO7
平均质量:521.04218
单一同位素质量:520.2227812
SMILES和InChIs

SMILES:
Cl[C@H]1[C@H]2[C@H]3[C@@]([C@](OC(=O)CC)([C@@H](C3)C)C(=O)COC(=O)CC)(C[C@H](O)[C@@H]2[C@@]2(C(=CC(=O)C=C2)C1)C)C
Canonical SMILES:
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2[C@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC
InChI:
InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
InChIKey:
DJHCCTTVDRAMEH-DUUJBDRPSA-N

引用这个纪录

CBID:125 http://www.chembase.cn/molecule-125.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-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
2-[(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
IUPAC传统名
modrasone
aclovate
商标名
Aclovate
别名
Alclometasone dipropionate
Alclometasone
AlcloMetasone dipropionate
CAS号
66734-13-2
PubChem SID
160963588
PubChem CID
636374

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
苏州艾佳
AJA-O2978 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 14.795353  质子受体
质子供体 LogD (pH = 5.5) 3.9671123 
LogD (pH = 7.4) 3.9671123  Log P 3.9671123 
摩尔折射率 135.1652 cm3 极化性 53.096844 Å3
极化表面积 106.97 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 3.28  LOG S -5.27 
溶解度 2.81e-03 g/l 

分子性质

分子性质

理化性质 产品相关信息 生物活性(PubChem)
溶解度
Insoluble expand 查看数据来源
疏水性(logP)
2.7 expand 查看数据来源
纯度
97% expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00240 external link
Item Information
Drug Groups approved
Description Alclometasone is synthetic glucocorticoid steroid for topical use in dermatology as anti-inflammatory, antipruritic, antiallergic, antiproliferative and vasoconstrictive agent. [Wikipedia]
Indication For the relief of the inflammatory and pruritic manifestations of corticosteroid-responsive dermatoses.
Pharmacology Alclometasone is a synthetic corticosteroid for topical dermatologic use. The corticosteroids constitute a class of primarily synthetic steroids used topically as anti-inflammatory and antipruritic agents. Alclometasone is a selective glucocorticoid receptor agonist.
Toxicity Symptoms of overdose include suppression of adrenal glands, temporary decrease in white blood cell counts, symptoms of hypersensitivity (such as skin rash, hives, itching, and difficulty breathing), and increased susceptibility to infection.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Topical corticosteroids can be absorbed from normal intact skin. Studies have shown that approximately 3% of steroid is absorbed during 8 hours of contact with intact skin of normal volunteers.
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

参考文献

参考文献

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专利

专利

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