Identitet

Digoxin EP Impurity B/ Gitoxin

CAS 4562-36-1 · C41H64O14

01Identitet

Lazychem IDLC-12923
CAS RN4562-36-1
PubChem CID91540
Molecular formulaC41H64O14
Molecular weight780.94 g/mol
IUPAC name(3β,5β,16β)-3-[(O-2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-Card-20(22)-enolide;3β-[(2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16β-dihydroxy-5β-card-20(22)-enolide
InChIKeyLKRDZKPBAOKJBT-CNPIRKNPSA-N

02Struktura i stereokemija

2D structurePubChem CID 91540
Two-dimensional chemical structure of Digoxin EP Impurity B/ Gitoxin, CAS 4562-36-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 8 rings, includes aliphatic carbon, has 21 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres21
Ring count8
Secondary amines0
Tertiary amines0
SMILESC[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]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
InChINije navedeno

03Stereochemistry

The published structure contains 21 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres21Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^21Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Status u Indiji

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nazivi i povezanosti

API i matični lijek

Digoxin

Nečistoće i srodni spojevi

Nazivi i povezanosti

  • Digoxin EP Impurity B
  • Gitoxin
  • 4562-36-1
  • Anhydrogitalin
  • Pseudodigitoxin
  • Bigitalin
  • Gitoxigenin 3-O-tridigitoxoside
  • VOR2TD6SO4
  • CHEBI:28503
  • DTXSID101017007
  • NSC-95099
  • 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-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

Nečistoće i srodni spojevi

06Izvori