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86408-72-2 分子结构
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(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

ChemBase编号:4410
分子式:C20H28O5S
平均质量:380.49832
单一同位素质量:380.165745
SMILES和InChIs

SMILES:
S(=O)(=O)(O)c1cc2[C@@]3([C@H]([C@](CCC3)(C)C(=O)O)CCc2cc1C(C)C)C
Canonical SMILES:
OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C
InChI:
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
InChIKey:
IWCWQNVIUXZOMJ-MISYRCLQSA-N

引用这个纪录

CBID:4410 http://www.chembase.cn/molecule-4410.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,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
IUPAC传统名
ecabet
商标名
Gastrom
别名
ecabet sodium
12-sulfodehydroabietic acid
13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acid
Ecabet (inn)
Ecabet [inn]
Ecabetum
Ecabetum [inn-latin]
Ecabet
CAS号
86408-72-2
PubChem SID
160967842
99443230
PubChem CID
65781

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
DrugBank DB05265 external link
PubChem 65781 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa -1.477968  质子受体
质子供体 LogD (pH = 5.5) 0.93896943 
LogD (pH = 7.4) -0.6649146  Log P 4.9296713 
摩尔折射率 100.0665 cm3 极化性 39.61012 Å3
极化表面积 91.67 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.5  LOG S -4.95 
溶解度 4.26e-03 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB05265 external link
Item Information
Drug Groups approved; investigational
Description Ecabet is a prescription eye drop for the treatment of dry eye syndrome. Ecabet represents a new class of molecules that increases the quantity and quality of mucin produced by conjunctival goblet cells and corneal epithelia. Mucin is a glycoprotein component of tear film that lubricates while retarding moisture loss from tear evaporation. Ecabet is currently marketed in Japan as an oral agent for treatment of gastric ulcers and gastritis.
Indication For the treatment of reflux oesophagitis and peptic ulcer disease.
External Links
Drugs.com

参考文献

参考文献

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专利

专利

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