Identita

Mrs1191

Neuvedeno · C31H27NO4

01Identita

Lazychem IDLC-108228
CAS RNNeuvedeno
PubChem CID393594
Molecular formulaC31H27NO4
Molecular weight477.5 g/mol
IUPAC name5-O-benzyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
InChIKeySNVFDPHQAOXWJZ-UHFFFAOYSA-N

02Struktura a stereochemie

2D structurePubChem CID 393594
Two-dimensional chemical structure of Mrs1191
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Ring count4
Secondary amines1
Tertiary amines0
SMILESCCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C
InChINeuvedeno

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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.

04Stav v Indii

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

05Názvy a vztahy

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      06Zdroje