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B-Methyldigoxin

CAT: 1596-AR-D01836-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01836-01Size:10 Units
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CAS Number
30685-43-9
Synonyms
4- ((3S,5R,8R,9S,10S,12R,13S,14S,17R) -12,14-dihydroxy-3- (((2R,4S,5S,6R) -4-hydroxy-5- (((2S,4S,5S,6R) -4-hydroxy-5- (((2S,4S,5S,6R) -4-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) -6-methyltetrahydro-2H-pyran-2-yl) oxy) -6-methyltetrahydro-2H-pyran-2-yl) oxy) -10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one; (3?,5?,12?) -3-[ (O-2,6-Dideoxy-4-O-methyl-?-D-ribo-hexopyranosyl- (14) -O-2,6-dideoxy-?-D-ribo-hexopyranosyl- (14) -2,6-dideoxy-?-D-ribo-hexopyranosyl) oxy]-12,14-dihydroxycard-20 (22) -enolide; 4'''-Methyldigoxin; 4'''-O-Methyldigoxin; Lanirapid; Lanitop
Molecular Formula
C42H66O14
Molecular Weight
794.98
API Name
Digoxin

Chemical Information

Methyldigoxin

Metildigoxin is a cardenolide glycoside.

CAS Number30685-43-9
PubChem CID443946
IUPAC Name3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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 FormulaC42H66O14
Molecular Weight795.0
XLogP1.8
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity1460
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
InChI
InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
InChIKey
IYJMSDVSVHDVGT-PEQKVOOWSA-N
Chemical Structure
2D Structure
2D structure of Methyldigoxin
CAS: 30685-43-9
CID: 443946
Formula: C42H66O14
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass794.44525677
Monoisotopic Mass794.44525677
Topological Polar Surface Area192 Ų
Heavy Atom Count56
Formal Charge0
Complexity1460
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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