Alkaloids
Aconitine
乌头碱
PHY-NP-09185 · Natural product research catalog
| Catalog number | PHY-NP-09185 |
|---|---|
| CAS number | 302-27-2 |
| Molecular formula | C34H47NO11 |
| Molecular weight | 645.746 g/mol |
| Chemical class | Alkaloids |
| Main reported source | Aconitum carmichaelii |
| 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 |
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Product information
Aconitine 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 | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
|---|---|
| SMILES | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC |
| InChIKey | XFSBVAOIAHNAPC-XTHSEXKGSA-N |
| Subclass / scaffold | Pseudoalkaloids：Terpenoid alkaloids |
| PubChem CID | 245005 |
Computed properties
| Exact mass (Da) | 645.3149 | Predicted LogP | 0.6481 |
|---|---|---|---|
| Predicted TPSA (Ų) | 153.45 | H-bond donors | 3 |
| H-bond acceptors | 12 | Rotatable bonds | 9 |
Calculated values from the supplied dataset; not measured batch specifications.
View additional properties & classification
| Ring count | 7 |
|---|---|
| Aromatic rings | 1 |
| Fraction Csp³ | 0.765 |
| Synthetic accessibility score | 7.26 |
| QED score | 0.323 |
| Lipinski rule violations | 2 |
| NPClassifier pathway | Alkaloids；Terpenoids |
| NPClassifier superclass | Pseudoalkaloids |
| NPClassifier class | Terpenoid alkaloids |
| Parent SMILES | CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O |
| Parent formula | C34H47NO11 |
| Parent molecular weight | 645.746 |
| Specified stereocenters | 14 |
| Unspecified stereocenters | 1 |
Reported natural occurrence
| Main reported source | Aconitum carmichaelii |
|---|---|
| Reported source families | Ranunculaceae; Magnoliaceae |
Reported natural occurrence does not establish the manufacturing origin of the supplied material.
View occurrence records & references
| LOTUS / Wikidata species | Aconitum carmichaelii[7]; Aconitum napellus[7]; Aconitum kusnezoffii[5]; Aconitum turczaninowii[3]; Aconitum ferox[2]; Aconitum karakolicum[2]; Aconitum volubile[2]; Aconitum altaicum[1]; Aconitum anthora[1]; Aconitum baicalense[1]; Aconitum fischeri[1]; Aconitum flavum[1]; Aconitum henryi[1]; Aconitum japonicum[1]; Aconitum soongaricum[1] |
|---|---|
| All reported source families | Ranunculaceae[19]; Magnoliaceae[1] |
| Genus / family records | Aconitum[7] |
| LOTUS species records | 19 |
| LOTUS reference records | 44 |
| COCONUT occurrence records | Aconitum; Aconitum altaicum; Aconitum anthora; Aconitum anthora L.; Aconitum baicalense; Aconitum carmichaelii; Aconitum carmichaelii Debeaux; Aconitum ciliare; Aconitum ferox; Aconitum fischeri; Aconitum flavum; Aconitum henryi; Aconitum japonicum; Aconitum karakolicum; Aconitum kusnezoffii; Aconitum napellus; Aconitum napellus aggr. (A. compactum (Rchb.) Gayer and A. neomontanum Wulfen); Aconitum soongaricum; Aconitum sungpanense; Aconitum triphyllum; Aconitum turczaninowii; Aconitum variegatum L. s.l. (A. variegatum L. s.str., A. variegatum subsp. rostratum (DC.) Gayer and A. variegatum subsp. paniculatum (Arcang.) Negodi); Aconitum volubile; Aconitum vulparia aggr. (A. altissimum Mill., A. lamarckii Rchb., A. penninum (Ser.) Gayer and A. x platanifolium Degen & Gayer); Delphinium sclerocladum; Gymnaconitum gymnandrum; Liriodendron tulipifera |
| COCONUT organism records | 27 |
| COCONUT identifier | CNP0240724.16 |
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.
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