2D structurePubChem CID 5287792
Identität
(S)-blebbistatin
Nicht angegeben · C18H16N2O2
01Identität
| Lazychem ID | LC-85394 |
|---|---|
| CAS RN | Nicht angegeben |
| PubChem CID | 5287792 |
| Molecular formula | C18H16N2O2 |
| Molecular weight | 292.3 g/mol |
| IUPAC name | (3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one |
| InChIKey | LZAXPYOBKSJSEX-GOSISDBHSA-N |
02Struktur und Stereochemie
2D structurePubChem CID 5287792
The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.
| Defined stereocentres | 1 |
|---|---|
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O |
|---|---|
| InChI | Nicht angegeben |
03Stereochemistry
The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.
Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
2 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 3476986
1,2,3,3a-Tetrahydro-3a-hydroxy-6-methyl-1-phenyl-4H-pyrrolo(2,3-b)quinolin-4-one
CAS not listed
LZAXPYOBKSJSEX-UHFFFAOYSA-N
0 defined, 1 unassigned centres
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 Indien
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Namen und Beziehungen
API und Ausgangsarzneistoff
Nicht angegeben
Namen und Beziehungen
06Quellen
- S01PubChem CID 5287792
Structure and machine-readable chemical identifiers.