Identidade

Digoxin-D3

Não indicado · C41H61D3O14

01Identidade

Lazychem IDLC-12936
CAS RNNão indicado
PubChem CID118855854
Molecular formulaC41H61D3O14
Molecular weight783.98 g/mol
IUPAC name4-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one-3,5,5-d3
InChIKeyLTMHDMANZUZIPE-JLCSYPFVSA-N

02Estrutura e estereoquímica

2D structurePubChem CID 118855854
Two-dimensional chemical structure of Digoxin-D3
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
SMILES[2H]C1=C(C(OC1=O)([2H])[2H])[C@H]2CC[C@]3([C@@]2([C@@H](C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)O)O)C)O)C)O
InChINão indicado

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

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.

04Estado na Índia

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

05Nomes e relações

API e fármaco de origem

Digoxin

Impurezas e compostos relacionados

Nomes e relações

  • (3?,5?,12?)-3-[(O-2,6-Dideoxy-?-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-?-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-?-D-ribo-hexopyranosyl)oxyl]-12,14-dihydroxycard-20(22)-enolide-d3
  • Digacin-d3
  • Dilanacin-d3
  • Lanicor-d3

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06Fontes