Azonosítás

Withaferin A

Nincs megadva · C28H38O6

01Azonosítás

Lazychem IDLC-110340
CAS RNNincs megadva
PubChem CID265237
Molecular formulaC28H38O6
Molecular weight470.6 g/mol
IUPAC name(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
InChIKeyDBRXOUCRJQVYJQ-CKNDUULBSA-N

02Szerkezet és sztereokémia

2D structurePubChem CID 265237
Two-dimensional chemical structure of Withaferin A
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aliphatic carbon, has 11 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres11
Ring count6
Secondary amines0
Tertiary amines0
SMILESCC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO
InChINincs megadva

03Stereochemistry

The published structure contains 11 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres11Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2,048Before 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.

04Indiai státusz

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

05Nevek és kapcsolatok

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