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Digoxin-D3

CAT: 1299-RM-D072415-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D072415-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
127299-95-0
Synonyms
4- ((3S,5R,8R,9S,10S,12R,13S,14S,17R) -3- (((2R,4S,5S,6R) -5- (((2S,4S,5S,6R) -5- (((2S,4S,5S,6R) -4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one-3,5,5-d3
Molecular Formula
C41H61D3O14
Molecular Weight
783.97
Target Alternative Name
Digoxin

Chemical Information

CID 118855854
CAS Number127299-95-0
PubChem CID118855854
IUPAC Name3,5,5-trideuterio-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
Molecular FormulaC41H64O14
Molecular Weight784.0
XLogP1.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1450
SMILES
[2H]C1=C(C(OC1=O)([2H])[2H])[C@H]2CC[C@]3([C@@]2([C@@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)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)O)O)O)O)C)O)C)O
InChI
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1/i12D,18D2
InChIKey
LTMHDMANZUZIPE-JLCSYPFVSA-N
Chemical Structure
2D Structure
2D structure of CID 118855854
CAS: 127299-95-0
CID: 118855854
Formula: C41H64O14
MW: 784.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight784.0
XLogP31.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass783.44843695
Monoisotopic Mass783.44843695
Topological Polar Surface Area203 Ų
Heavy Atom Count55
Formal Charge0
Complexity1450
Isotope Atom Count3
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
RM-D072401-01Digoxin EP Impurity A (Digitoxin)
RM-D072412-01Digoxin Impurity L
RG-A260615-01Digoxin (controlled substance)
RM-D072409-01Digoxin EP Impurity I
RM-D072411-01Digoxin EP Impurity K
RM-D072406-01Digoxin EP Impurity F
RM-D072404-01Digoxin EP Impurity D
RM-D072413-01Digoxin Impurity 13 (Diginatigenin)
RM-D072408-01Digoxin EP Impurity H
RM-D072407-01Digoxin EP Impurity G

Alternative Products

CatalogName
D3565-41Digoxin-d3
B7684-100Digoxin

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