2D structurePubChem CID 71327
Tożsamość
Semduramicin
CAS 113378-31-7 · C45H76O16
01Tożsamość
| Lazychem ID | LC-101274 |
|---|---|
| CAS RN | 113378-31-7 |
| PubChem CID | 71327 |
| Molecular formula | C45H76O16 |
| Molecular weight | 873.1 g/mol |
| IUPAC name | 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid |
| InChIKey | WINSLRIENGBHSH-ASZYJFLUSA-N |
02Struktura i stereochemia
2D structurePubChem CID 71327
The parsed structure contains 7 rings, includes aliphatic carbon, has 23 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 23 |
|---|---|
| Ring count | 7 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)O)OC)C)O)C)C)O[C@H]7CC[C@@H]([C@H](O7)C)OC)(C)O)C |
|---|---|
| InChI | Nie podano |
03Stereochemistry
The published structure contains 23 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres23Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound2^23Before 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.
04Status w Indiach
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Nazwy i powiązania
API i lek macierzysty
Nie podano
Nazwy i powiązania
- Semduramicin
- 113378-31-7
- Semduramicina
- Semduramicine
- Semduramicinum
- P6VXL377WL
- UK-61,689
- DTXSID801016181
- 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxyoxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
- RefChem:57147
- SEMDURAMICIN 150
- SEMDURAMICIN MYCELIA
06Źródła
- S01PubChem CID 71327
Structure and machine-readable chemical identifiers.