Tożsamość

Entacapone 3-o-glucuronide

Nie podano · C20H23N3O11

01Tożsamość

Lazychem ID	LC-41501
CAS RN	Nie podano
PubChem CID	29979332
Molecular formula	C20H23N3O11
Molecular weight	481.4 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
InChIKey	QFIJKZUWSRMQEH-IJKJBMBDSA-N

02Struktura i stereochemia

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.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres	5
Ring count	2
Secondary amines	0
Tertiary amines	0

SMILES	CCN(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
InChI	Nie podano

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.