2D structurePubChem CID 31101
化学标识
Bromocriptine
CAS 25614-03-3 · C32H40BrN5O5
01化学标识
| Lazychem ID | LC-100719 |
|---|---|
| CAS RN | 25614-03-3 |
| PubChem CID | 31101 |
| Molecular formula | C32H40BrN5O5 |
| Molecular weight | 654.6 g/mol |
| IUPAC name | (6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| InChIKey | OZVBMTJYIDMWIL-AYFBDAFISA-N |
02结构与立体化学
2D structurePubChem CID 31101
The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon, has 6 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 6 |
|---|---|
| Ring count | 7 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O |
|---|---|
| InChI | 未列出 |
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 13187203
2D structurePubChem CID 13187195
Bromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine
CAS 82773-21-5
OZVBMTJYIDMWIL-VUENNTJUSA-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.
04印度监管状态
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05名称与关联
原料药与母体药物
未列出
名称与关联
- bromocriptine
- 25614-03-3
- Bromoergocryptine
- Bromocriptin
- Bromoergocriptine
- Bromergocryptine
- 2-Bromo-alpha-ergocryptine
- Bromocriptina
- 2-Bromo-alpha-ergokryptin
- 2-Bromo-alpha-ergokryptine
- Bromocriptinum
- Ergoset
06来源
- S01PubChem CID 31101
Structure and machine-readable chemical identifiers.