2D structurePubChem CID 62930
Identitet
Norelgestromin
CAS 53016-31-2 · C21H29NO2
01Identitet
| Lazychem ID | LC-101180 |
|---|---|
| CAS RN | 53016-31-2 |
| PubChem CID | 62930 |
| Molecular formula | C21H29NO2 |
| Molecular weight | 327.5 g/mol |
| IUPAC name | (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol |
| InChIKey | ISHXLNHNDMZNMC-XUDSTZEESA-N |
02Struktur og stereokemi
2D structurePubChem CID 62930
The parsed structure contains 4 rings, includes aliphatic carbon, has 6 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 6 |
|---|---|
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=NO)CC[C@H]34 |
|---|---|
| InChI | Ikke angivet |
03Stereochemistry
The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres6Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction
Published same-connectivity configurations
3 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 9568628
Norgestimate EP Impurity C/ (E)-Norelgestromin/ (3E)-17-Deacetylnorgestimate
CAS 74183-55-4
ISHXLNHNDMZNMC-VTKCIJPMSA-N
6 defined, 0 unassigned centres
2D structurePubChem CID 6537152
Norgestimate EP Impurity D/ (Z)-Norelgestromin/ 17-Desacetyl (Z)-Norgestimate
CAS 74183-54-3
ISHXLNHNDMZNMC-UGCMNZCRSA-N
6 defined, 0 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 i Indien
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Navne og relationer
API og moderlægemiddel
Ikke angivet
Navne og relationer
- Norelgestromin
- Levonorgestrel oxime
- 17-Deacetylnorgestimate
- Norplant 3-oxime
- 53016-31-2
- D-Norgestrel 3-oxime
- 18-Methylnorethindrone oxime
- Deacetylnorgestimate
- R0TAY3X631
- 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-, oxime, (17alpha)-
- norelgestromine
- Norelgestromina
06Kilder
- S01PubChem CID 62930
Structure and machine-readable chemical identifiers.