Alkaloids
Ergotaminine
麦角胺宁
PHY-NP-09778 · Natural product research catalog
| Catalog number | PHY-NP-09778 |
|---|---|
| CAS number | 639-81-6 |
| Molecular formula | C33H35N5O5 |
| Molecular weight | 581.673 g/mol |
| Chemical class | Alkaloids |
| Main reported source | Festuca arundinacea |
| Purity / assay | Min. 98% Other purity specifications available on inquiry. |
Chemical structure
Select a pack size
| Pack | Price (USD) | Availability | Lead time |
|---|---|---|---|
| 5 mg | Request quote | To be confirmed | Confirm in quotation |
| 10 mg | Request quote | To be confirmed | Confirm in quotation |
| 20 mg | Request quote | To be confirmed | Confirm in quotation |
| 50 mg | Request quote | To be confirmed | Confirm in quotation |
| 100 mg | Request quote | To be confirmed | Confirm in quotation |
Final specifications and availability are confirmed in your quotation. No purchase or reservation is made here.
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Product information
Ergotaminine is listed in the Alkaloids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.
For research use only. Not for human or veterinary use, diagnosis or treatment.
Names & identifiers
| IUPAC name | (6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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 |
|---|---|
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
| InChIKey | XCGSFFUVFURLIX-BRMNWJGKSA-N |
| Subclass / scaffold | Tryptophan alkaloids：Ergot alkaloids |
| PubChem CID | 115248 |
Computed properties
| Exact mass (Da) | 581.2638 | Predicted LogP | 1.9908 |
|---|---|---|---|
| Predicted TPSA (Ų) | 118.21 | H-bond donors | 3 |
| H-bond acceptors | 6 | Rotatable bonds | 4 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 8 |
|---|---|
| Aromatic rings | 3 |
| Fraction Csp³ | 0.424 |
| Synthetic accessibility score | 4.74 |
| QED score | 0.434 |
| Lipinski rule violations | 1 |
| NPClassifier pathway | Alkaloids |
| NPClassifier superclass | Tryptophan alkaloids |
| NPClassifier class | Ergot alkaloids |
| Parent SMILES | CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 |
| Parent formula | C33H35N5O5 |
| Parent molecular weight | 581.673 |
| Specified stereocenters | 6 |
| Unspecified stereocenters | 0 |
Reported natural occurrence
| Main reported source | Festuca arundinacea |
|---|---|
| Reported source families | Poaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Festuca arundinacea[1]; Festuca rubra[1] |
|---|---|
| All reported source families | Poaceae[2] |
| LOTUS species records | 2 |
| LOTUS reference records | 1 |
| COCONUT occurrence records | Claviceps purpurea; Festuca arundinacea; Festuca rubra |
| COCONUT organism records | 3 |
| COCONUT identifier | CNP0293045.3 |
Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.
Documents & specifications
| Certificate of analysis (COA) | Batch-specific COA available on request; no PDF published yet |
|---|---|
| Safety data sheet (SDS) | Not yet published |
| Storage / solubility | Product-specific conditions to be confirmed |
| Shipping | Confirmed with the quotation |
Request applicable documentation and handling information before ordering or use.
