2D structurePubChem CID 5283853
Identité
beta-Muricholic acid
Non indiqué · C24H40O5
01Identité
| Lazychem ID | LC-49076 |
|---|---|
| CAS RN | Non indiqué |
| PubChem CID | 5283853 |
| Molecular formula | C24H40O5 |
| Molecular weight | 408.6 g/mol |
| IUPAC name | (4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| InChIKey | DKPMWHFRUGMUKF-CRKPLTDNSA-N |
02Structure et stéréochimie
2D structurePubChem CID 5283853
The parsed structure contains 4 rings, includes aliphatic carbon, has 11 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 11 |
|---|---|
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
|---|---|
| InChI | Non indiqué |
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
4 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.
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.
04Statut en Inde
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Noms et relations
API et médicament parent
Non indiqué
Noms et relations
06Sources
- S01PubChem CID 5283853
Structure and machine-readable chemical identifiers.