Cas no 752-61-4 (Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)-)

Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)- structure
752-61-4 structure
Product Name:Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)-
CAS No:752-61-4
MF:C36H56O14
MW:712.821453094482
CID:569822
PubChem ID:441856
Update Time:2025-04-19

Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)- Chemical and Physical Properties

Names and Identifiers

    • Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)-
    • (3β,5β,16β)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-β-D-g alactopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide
    • (3beta,5beta,16beta)-3-{[6-deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-beta-D-galactopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide
    • 3-[(6-deoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
    • Digitalin
    • Digitalin (glycoside)
    • Digitalinum verum
    • Digitalis
    • Digitalum verum
    • Gitoxigenin-glucodigitalosid
    • Glucostrospeside
    • UNII-F1T8QT9U8B
    • UNII-Q15ECE254B
    • Gitoxigenin 3-O-glucosyldigitaloside
    • Schmiedeberg's digitalin
    • EINECS 212-036-6
    • Digitalinum verum (Glucostrospeside)
    • CHEBI:28143
    • Q15ECE254B
    • C08862
    • DIGITALINUM [HPUS]
    • Q27103525
    • Diginorgin
    • DIGITALINUM
    • DIGITALIN (MART.)
    • CHEMBL505674
    • NS00042574
    • 3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • DIGITALIN [WHO-DD]
    • (3.BETA.,5.BETA.,16.BETA.)-3-((6-DEOXY-4-O-.BETA.-D-GLUCOPYRANOSYL-3-O-METHYL-.BETA.-D-GALACTOPYRANOSYL)OXY)-14,16-DIHYDROXYCARD-20(22)-ENOLIDE
    • Schmiedebergs digitalin
    • DIGITALIN [MI]
    • DTXSID801024550
    • (3beta,5beta,16beta)-3-((6-DEOXY-4-O-beta-D-GLUCOPYRANOSYL-3-O-METHYL-beta-D-GALACTOPYRANOSYL)OXY)-14,16-DIHYDROXYCARD-20(22)-ENOLIDE
    • 752-61-4
    • 3beta-(4-O-beta-D-Glucopyranosyl-3-O-methyl-6-deoxy-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • 3-[(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
    • SCHEMBL310824
    • DIGITALIN [MART.]
    • Digitalinum true
    • 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
    • InChI Key： CKNOLMVLQUPVMU-YMMLYESFSA-N
    • SMILES： O[C@]12C[C@@H]([C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C[C@H]3CC[C@@H]21)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC)O)O

Computed Properties

  • Exact Mass: 712.36700646g/mol
  • Monoisotopic Mass: 712.36700646g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 7
  • Complexity: 1300
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 19
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.3
  • Topological Polar Surface Area: 214?2

Experimental Properties

  • Density: 1.1530 (rough estimate)
  • Melting Point: 240-243°
  • Boiling Point: 629.38°C (rough estimate)
  • Refractive Index: 1.6130 (estimate)
  • Specific Rotation: D20 -1.1° (c = 0.894 in methanol)

Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)- Related Literature

Related Categories

752-61-4 (Card-20(22)-enolide,3-[(6-deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-,(3b,5b,16b)-) Related Products

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