Identitet

Digoxin EP Impurity E/ Diginatin

CAS 52589-12-5 · C41H64O15

01Identitet

Lazychem IDLC-12926
CAS RN52589-12-5
PubChem CID441855
Molecular formulaC41H64O15
Molecular weight796.94 g/mol
IUPAC name3β-[(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]-12β,14,16β-trihydroxy-5β-card-20(22)-enolide
InChIKeyAASCKLXRKILUGL-KDVLELMDSA-N

02Struktur och stereokemi

2D structurePubChem CID 441855
Two-dimensional chemical structure of Digoxin EP Impurity E/ Diginatin, CAS 52589-12-5
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 22 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres22
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]5C[C@H]([C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O
InChIInte angivet

03Stereochemistry

The published structure contains 22 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres22Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^22Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 i Indien

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

05Namn och relationer

API och moderläkemedel

Digoxin

Föroreningar och relaterade föreningar

Namn och relationer

  • Digoxin EP Impurity E
  • Diginatin
  • 52589-12-5
  • Diginatigenin 3-O-tridigitoxoside
  • Diginatigenin-tridigitoxosid
  • DIGINATIN [MI]
  • EINECS 258-028-6
  • Diginatigenin-tridigitoxosid [German]
  • UNII-41E2842504
  • 3-[(3S,5R,8R,9S,10S,12R,13S,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-12,14,16-trihydroxy-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
  • BRN 0077168
  • CHEBI:27614

Föroreningar och relaterade föreningar

06Källor