?-Acetyl Digoxin (2R,3S,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-二羟基-10,13-二甲基-17-(5-氧基-2,5-二氢呋喃-3-基)十六氢-1H-环戊烷[a]菲-3-基)氧基)-4-羟基-2-甲基四氢呋喃-2H-吡喃-3-基)氧基)-4-羟基-2-甲基四氢-2H-吡喃-3-基)氧基)-4-羟基-2-甲基四氢-2H-吡喃-3-基)氧基)-4-羟基- 2-甲基四氢-2H-吡喃-3-乙酸酯（地高辛杂质）

CAS 5355-48-6 MFCD00242932

化学结构图

5355-48-6
SMILES: CC(=O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C

化学属性

Mol. FormulaC43H66O15
Mol. Weight822.98
Melting Point271-273 °C
Boiling Point681.03 °C at 760 mmHg

别名和识别编码

Chemical Name?-Acetyl Digoxin
CAS Number5355-48-6
Synonym (2R,3S,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate (Digoxin Impurity) {LY} (2R,3S,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate (Digoxin Impurity) {} {LY} (2R,3S,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-Dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran
Chemical Name Translation(2R,3S,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-二羟基-10,13-二甲基-17-(5-氧基-2,5-二氢呋喃-3-基)十六氢-1H-环戊烷[a]菲-3-基)氧基)-4-羟基-2-甲基四氢呋喃-2H-吡喃-3-基)氧基)-4-羟基-2-甲基四氢-2H-吡喃-3-基)氧基)-4-羟基-2-甲基四氢-2H-吡喃-3-基)氧基)-4-羟基- 2-甲基四氢-2H-吡喃-3-乙酸酯（地高辛杂质）
PubChem Substance ID10350481
InChIInChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
Canonical SMILESO[C@@]12[C@@]3([H])[C@@](C[C@H]([C@@]1([C@](C(CO4)=CC4=O)([H])CC2)C)O)([H])[C@@]5([C@](C[C@H](CC5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(C)=O)O)O)O)([H])CC3)C
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分类

  • Oligosaccharides
  • Pharmaceuticals
  • Intermediates & Fine Chemicals
  • Steroids

产品应用

  • Digoxin derivative, a cardiotonic glycosides

相关文献及参考

  • Yoshida, F., et al.: J. Med. Chem., 43, 2575 ( 2000), Turner, J., et al.: Pharm. Res., 21, 68

安全信息

RTECSIH6330000 
TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intraduodenal
SPECIES OBSERVED        : Mammal - cat
DOSE/DURATION           : 413 ug/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 19,687,1969

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Mammal - dog
DOSE/DURATION           : 422 ug/kg
TOXIC EFFECTS :
   Behavioral - muscle contraction or spasticity
   Gastrointestinal - nausea or vomiting
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 24,1914,1974

TY

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Mammal - cat
DOSE/DURATION           : 285 ug/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 19,687,1969

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - child
DOSE/DURATION           : 372 ug/kg
TOXIC EFFECTS :
   Cardiac - EKG changes not diagnostic of specified effects
   Cardiac - pulse rate
   Nutritional and Gross Metabolic - changes in potassium
REFERENCE :
   ICMED9 Intensive Care Medicine.  (Springer-Verlag New York, Inc., Service
   Center, 44 Hartz Way, Secaucus, NJ 07094)  V.3-    1977-
   Volume(issue)/page/year: 4,199,1978

Storage condition

系列性分类

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