Identiteit

Entacapone 3-o-glucuronide

Niet vermeld · C20H23N3O11

01Identiteit

Lazychem IDLC-41501
CAS RNNiet vermeld
PubChem CID29979332
Molecular formulaC20H23N3O11
Molecular weight481.4 g/mol
IUPAC name(2S,3S,4S,5R,6S)-6-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKeyQFIJKZUWSRMQEH-IJKJBMBDSA-N

02Structuur en stereochemie

2D structurePubChem CID 29979332
Two-dimensional chemical structure of Entacapone 3-o-glucuronide
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.
SMILESCCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)[N+](=O)[O-])/C#N
InChINiet vermeld

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before 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 in India

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

05Namen en relaties

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