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17598-65-1 分子结构
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4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

ChemBase编号:949
分子式:C47H74O19
平均质量:943.07906
单一同位素质量:942.48243015
SMILES和InChIs

SMILES:
[C@@H]1(C[C@@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O[C@@H]1[C@H](O[C@H](C[C@@H]1O)O[C@H]1[C@H](C[C@H](O[C@@H]2C[C@@H]3[C@@]([C@@H]4[C@H]([C@@]5([C@@]([C@@H](C4)O)(C)[C@H](CC5)C4=CC(=O)OC4)O)CC3)(CC2)C)O[C@@H]1C)O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
InChIKey:
OBATZBGFDSVCJD-LALPQLPRSA-N

引用这个纪录

CBID:949 http://www.chembase.cn/molecule-949.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
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
IUPAC传统名
deslanoside
商标名
Cedilanid-d
Deacetyllanatoside C
别名
Deslanoside
CAS号
17598-65-1
PubChem SID
160964412
PubChem CID
28620
CHEBI ID
31468
ATC码
C01AA07
CHEMBL
1614
Chemspider ID
26618
DrugBank ID
DB01078
KEGG ID
D01240
美国药典/FDA物质标识码
YGY317RK75
维基百科标题
Deslanoside

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

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 7.1511126  质子受体 18 
质子供体 LogD (pH = 5.5) 0.5862651 
LogD (pH = 7.4) 0.15365963  Log P 0.59584504 
摩尔折射率 225.6461 cm3 极化性 92.749565 Å3
极化表面积 282.21 Å2 可自由旋转的化学键 10 
里宾斯基五规则 false 
Log P -0.49  LOG S -3.3 
溶解度 4.68e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
疏水性(logP)
0.2 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01078 external link
Item Information
Drug Groups approved
Description Deacetyllanatoside C. A cardiotonic glycoside from the leaves of Digitalis lanata. [PubChem]
Indication For the treatment and management of Congestive cardiac insufficiency, arrhythmias and heart failure.
Pharmacology Deslanoside is a cardiac glycoside used to treat congestive heart failure and supraventricular arrhythmias due to reentry mechanisms, and to control ventricular rate in the treatment of chronic atrial fibrillation.
Toxicity Symptoms of overdose include ventricular tachycardia, ventricular fibrillation, progressive bradyarrhythmias, or heart block.
Affected Organisms
Humans and other mammals
Absorption Little absorption from the gastrointestinal tract (40%).
Half Life 36 hours
Protein Binding 20%
External Links
Wikipedia

参考文献

参考文献

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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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