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Digitalin

CAT: 0931-TN7941-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7941-01Size:10 mg
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CAS Number
752-61-4
Bioactivity
Digitalin (Digitalinum verum), a cardiac glycoside, can be extracted from Digitalis.
Smiles
O[C@@]12[C@@](C)([C@H]([C@@H](O)C1)C=3COC(=O)C3)CC[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6[C@H](O)[C@@H](OC)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](C)O6)C5)[H])[H])[H]
Molecular Formula
C36H56O14
Molecular Weight
712.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Digitalin

Digitalin is a cardenolide glycoside. It is functionally related to a gitoxigenin.

CAS Number752-61-4
PubChem CID441856
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC36H56O14
Molecular Weight712.8
XLogP-0.3
Topological Polar Surface Area214
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count50
Formal Charge0
Complexity1300
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
InChIKey
CKNOLMVLQUPVMU-YMMLYESFSA-N
Chemical Structure
2D Structure
2D structure of Digitalin
CAS: 752-61-4
CID: 441856
Formula: C36H56O14
MW: 712.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.8
XLogP3-0.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass712.36700646
Monoisotopic Mass712.36700646
Topological Polar Surface Area214 Ų
Heavy Atom Count50
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T2721-01Digitonin
T0295-01Digitoxin

Alternative Products

CatalogName
GTR19233486Digitalin
GTR1923377016-Anhydro Digitalin
D3565-10Digitoxin ((3b,5b) -3-[ (O-2,6-Dideoxy-b-D-ribo-hexopyranosyl- (1-4) -O-2,6-dideoxy-b-D-ribo-hexopyranosyl- (1-4) -2,6-dideoxy-b-D-ribo-hexopyranosyl) oxyl]-14-hydroxycard-20 (22) -enolide, Digitalin, Crystalline, Carditoxin, Digicor, Digimed, Myodigin)
MBS6091721-01Digitoxin ((3b,5b)-3-[(O-2,6-Dideoxy-b-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxyl]-14-hydroxycard-20(22)-enolide, Digitalin, Crystalline, Carditoxin, Digicor, Digimed, Myodigin)

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