2D structurePubChem CID 636403
Identidade
Carbenoxolone
CAS 5697-56-3 · C34H50O7
01Identidade
| Lazychem ID | LC-100750 |
|---|---|
| CAS RN | 5697-56-3 |
| PubChem CID | 636403 |
| Molecular formula | C34H50O7 |
| Molecular weight | 570.8 g/mol |
| IUPAC name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| InChIKey | OBZHEBDUNPOCJG-WBXJDKIVSA-N |
02Estrutura e estereoquímica
2D structurePubChem CID 636403
| SMILES | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O |
|---|---|
| InChI | Não indicado |
03Stereochemistry
The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres9Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 512Before 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
- carbenoxolone
- Carbenoxolona
- Carbenoxolonum
- MM6384NG73
- (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxobutanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
- Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3beta,20beta)-
- (3beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid
- 18alpha Carbenoxolone
- Carbeneoxolone
06Fontes
- S01PubChem CID 636403
Structure and machine-readable chemical identifiers.