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Digoxin EP Impurity D

CAT: 1596-AR-D01847-05Size: 150Dry Ice: NoHazardous: No
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CAS Number
5352-63-6
Synonyms
4- ((3S,5R,8R,9S,10S,12R,13S,14S,17R) -3- (((2R,4S,5S,6R) -4,5-dihydroxy-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?,12?) -3-[ (2,6-Dideoxy-?-D-ribo-hexopyranosyl) oxy]-12,14-dihydroxycard-20 (22) -enolide; Digoxigenin 3-Monodigitoxide; Digoxigenin Monodigitoxide; Digoxigenin Monodigitoxoside
Molecular Formula
C29H44O8
Molecular Weight
520.67
API Name
Digoxin

Chemical Information

Digoxigenin monodigitoxoside

Digoxigenin monodigitoxoside is a steroid saponin that consists of digoxigenin having a digitoxosyl residue attached at position 3. It has a role as a metabolite. It is a digitoxoside, a cardenolide glycoside, a steroid saponin and a monosaccharide derivative. It is functionally related to a digoxigenin.

CAS Number5352-63-6
PubChem CID93001
IUPAC Name3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-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]-2H-furan-5-one
Molecular FormulaC29H44O8
Molecular Weight520.7
XLogP1.1
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity952
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
InChI
InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1
InChIKey
JFSXBMIFXZFKHD-ZDDLGXCGSA-N
Chemical Structure
2D Structure
2D structure of Digoxigenin monodigitoxoside
CAS: 5352-63-6
CID: 93001
Formula: C29H44O8
MW: 520.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.7
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass520.30361836
Monoisotopic Mass520.30361836
Topological Polar Surface Area126 Ų
Heavy Atom Count37
Formal Charge0
Complexity952
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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