≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
Benzoylaconine (Isaconitine, Pikraconitin) is an alkaloid derived from the Chinese traditional medicine Radix Aconiti Lateralis Preparata (Fuzi).
| Canonical Smiles | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC |
|---|---|
| IUPAC Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| InChIKey | DHJXZSFKLJCHLH-KYSNEVMMSA-N |
| INCHI | 1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1 |
| Isomeric 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)O)OC)OC)O)COC |
| PubChem CID | 20055771 |
| Molecular Weight | 603.70 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aconitane-type diterpenoid alkaloids |
| Alternative Parents | Benzoic acid esters Quinolidines Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Tertiary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Amino acids and derivatives Trialkylamines Monocarboxylic acids and derivatives Dialkyl ethers Polyols Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aconitane-type diterpenoid alkaloid - Benzoate ester - Quinolidine - Benzoic acid or derivatives - Alkaloid or derivatives - Benzoyl - Azepane - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary alcohol - Cyclic alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organopnictogen compound - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. |
| External Descriptors | Not available |
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| Sensitivity | Light and moisture sensitive |
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| Molecular Weight | 603.700 g/mol |
| XLogP3 | -0.300 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 9 |
| Exact Mass | 603.304 Da |
| Monoisotopic Mass | 603.304 Da |
| Topological Polar Surface Area | 147.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 1100.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 14 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
