2D structurePubChem CID 5281544
Identidade
Oleuropein
Não indicado · C25H32O13
01Identidade
| Lazychem ID | LC-85659 |
|---|---|
| CAS RN | Não indicado |
| PubChem CID | 5281544 |
| Molecular formula | C25H32O13 |
| Molecular weight | 540.5 g/mol |
| IUPAC name | methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| InChIKey | RFWGABANNQMHMZ-ZCHJGGQASA-N |
02Estrutura e estereoquímica
2D structurePubChem CID 5281544
The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 7 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 7 |
|---|---|
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O |
|---|---|
| InChI | Não indicado |
03Stereochemistry
The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres7Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before symmetry reduction
Published same-connectivity configurations
1 recordThese 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.
04Estado na Índia
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nomes e relações
API e fármaco de origem
Não indicado
Nomes e relações
06Fontes
- S01PubChem CID 5281544
Structure and machine-readable chemical identifiers.