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Digoxin EP Impurity J; Beta-Acetyldigoxin

CAT: 1299-RM-D072410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D072410-01Size:10 mg
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CAS Number
5355-48-6
Synonyms
(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-hy
Molecular Formula
C43H66O15
Molecular Weight
822.98
Target Alternative Name
Digoxin
Product Name 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-hy

Chemical Information

beta-Acetyldigoxin

Acetyldigoxin is a cardenolide glycoside.

CAS Number5355-48-6
PubChem CID10350481
IUPAC Name[(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-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
Molecular FormulaC43H66O15
Molecular Weight823.0
XLogP1.8
Topological Polar Surface Area209
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1560
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)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(=O)C)O)O
InChI
InChI=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
InChIKey
NREAGDHHMSOWKZ-DXJNJSHLSA-N
Chemical Structure
2D Structure
2D structure of beta-Acetyldigoxin
CAS: 5355-48-6
CID: 10350481
Formula: C43H66O15
MW: 823.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight823.0
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass822.44017139
Monoisotopic Mass822.44017139
Topological Polar Surface Area209 Ų
Heavy Atom Count58
Formal Charge0
Complexity1560
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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AR-D01845-01Digoxin Impurity J
AR-D01844-01Digoxin Impurity I
AR-D01840-01Digoxin Impurity D
AR-D07082-01Digoxin Impurity 1
AR-D01839-01Digoxin Impurity B
AR-D01846-01Digoxin Impurity K
AR-D07083-01Digoxin Impurity 2
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TRC-A173665-1MGBeta-Acetyl Digoxin
AR-D01843-01Digoxin Impurity G (Neodigoxin)

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