Cas no 1111-39-3 (Digitoxin 3'''-Acetate)

Digitoxin 3'''-Acetate structure
Digitoxin 3'''-Acetate structure
Product Name:Digitoxin 3'''-Acetate
CAS No:1111-39-3
MF:C43H66O14
MW:806.975755214691
MDL:MFCD00151402
CID:142372
PubChem ID:5284512
Update Time:2025-04-19

Digitoxin 3'''-Acetate Chemical and Physical Properties

Names and Identifiers

    • ACETYLDIGITOXIN
    • Digitoxin 3'''-Acetate
    • 3'"-O-acetyl digitoxin
    • 3'''-Acetyldigitoxin
    • 4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3b,5b)-
    • 4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1&reg
    • Acedigal
    • Acetildigitoxina
    • Acetyl-digitoxine
    • Acetyldigitoxinum
    • acylanid
    • adicin
    • Digitoxigenin 3-O-bisdigitoxosidoacetodigitoxoside
    • digitoxin 3"'-acetate
    • a-Form
    • alpha-acetyldigitoxin
    • acetyl-digitoxin-alpha
    • CHEBI:53773
    • Acetyldiginatin
    • 3'''-O-acetyldigitoxin
    • Digitoxin, alpha-acetyl-
    • NS00023555
    • 0ZV4Q4L2FU
    • SCHEMBL309649
    • Acylanide
    • Acetildigitoxina [INN-Spanish]
    • EN300-24432971
    • Digitoxin, acetate, alpha-
    • acetildigitossina
    • Acetylgitoxin
    • Acetyldigitoxin [INN]
    • EINECS 214-178-4
    • Acetyldigitoxinum [INN-Latin]
    • ACETYLDIGITOXIN [ORANGE BOOK]
    • ACETYLDIGITOXINS .ALPHA.-FORM [MI]
    • (3.BETA.,5.BETA.)-3-((O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE
    • Digitoxin, 3'''-acetate
    • alpha-Monoacetyldigitoxin
    • [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
    • CS-0006116
    • Acylanid (TN)
    • D06881
    • Acetyldigitoxins .alpha.-form
    • alpha-Acetyldigitoxins
    • ACETYLDIGITOXIN [MART.]
    • ACETYLDIGITOXIN [WHO-DD]
    • acetyldigitoxine
    • ACETYLDIGITOXINS alpha-FORM
    • Card-20(22)-enolide, 3-((O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
    • C01AA01
    • (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3
    • DB00511
    • (2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate
    • alpha-Acetylgitaloxin
    • C01AA02
    • C22191
    • (2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-4-yl acetate
    • AKOS040750096
    • Acetyldigitoxin (INN)
    • GTPL6794
    • (3beta,5beta)-3-{[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
    • DTXSID6022551
    • BRN 0077291
    • CHEMBL3545057
    • Acetyldigitoxinum (INN-Latin)
    • 3beta-(3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide
    • Acetyldigitoxin [INN:NF]
    • Desglucolanatoside A
    • (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
    • 3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide
    • 1111-39-3
    • (3beta,5beta)-3-((O-3-O-Acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
    • Acetyldigitoxins
    • HY-16022
    • Acetildigitoxina (INN-Spanish)
    • ACETYLDIGITOXIN (MART.)
    • DTXCID001473935
    • UNII-0ZV4Q4L2FU
    • 25395-32-8
    • HPMZBILYSWLILX-UMDUKNJSSA-N
    • DA-60729
    • 214-178-4
    • MDL: MFCD00151402
    • Inchi: 1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
    • InChI Key: HPMZBILYSWLILX-UMDUKNJSSA-N
    • SMILES: O[C@]12CC[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]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O)OC(C)=O)O)O

Computed Properties

  • Exact Mass: 806.44500
  • Monoisotopic Mass: 806.445
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 9
  • Complexity: 1520
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 20
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.8
  • Topological Polar Surface Area: 189A^2

Experimental Properties

  • Density: 1.1009 (rough estimate)
  • Melting Point: 217-221°
  • Boiling Point: 673.84°C (rough estimate)
  • Flash Point: 265°C
  • Refractive Index: 1.6130 (estimate)
  • PSA: 188.90000
  • LogP: 3.81810
  • Specific Rotation: D20 +5.0° (c = 0.7 in pyridine)

Digitoxin 3'''-Acetate Security Information

  • Hazardous Material transportation number:UN 3249
  • Packing Group:II
  • Hazard Level:6.1(a)
  • HazardClass:6.1(a)
  • PackingGroup:II
  • Safety Term:6.1(a)
  • Packing Group:II
  • Storage Condition:Warehouse ventilation and low temperature drying

Digitoxin 3'''-Acetate Pricemore >>

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