Hypaconitine - ≥97% , CAS No.6900-87-4

CAS: 6900-87-4 Cat. No.: H464954 Formula: C₃₃H₄₅NO₁₀ Peso molecolare: 615.71 Numero EC: 683-141-6

GRADE & PURITY ≥97%

Synonyms

Deoxymesaconitine | DTXSID50988763 | 8-(Acetyloxy)-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | CHEBI:5831 | SCHEMBL2848738 | Hypaconitine | (3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihyd

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Hypaconitine, a neuromuscular blocker, is a diterpene alkaloid found in the root of Aconitum carmichaelii.

Specifications

Sinonimi

Deoxymesaconitine | DTXSID50988763 | 8-(Acetyloxy)-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | CHEBI:5831 | SCHEMBL2848738 | Hypaconitine | (3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihyd

Specifiche e purezza

≥97%

Meccanismi biochimici e fisiologici

Hypaconitine is the primary constituent responsible for the neuromuscular blocking action of aconite root.

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504758771
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758771
• Sorrisi canonici: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• InChIKey: FIDOCHXHMJHKRW-VHQVDBNASA-N
• INCHI: 1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
• Isomeri SMILES: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC
• Peso molecolare: 615.71
• Reaxy-Rn: 1559952
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1559952&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aconitane-type diterpenoid alkaloids
• Alternative Parents: Quinolidines Benzoic acid esters Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Dicarboxylic acids and derivatives Tertiary alcohols Trialkylamines Secondary alcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds
• 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 - Dicarboxylic acid or derivatives - Benzenoid - Piperidine - Cyclic alcohol - Tertiary alcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Secondary alcohol - Tertiary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxide - Amine - Carbonyl group - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: 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: diterpenoid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 615.700 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 615.304 Da
• Monoisotopic Mass: 615.304 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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

Riferimenti

1. Longping Jin, Kunmei Su, Maliang Zhang, Xi Du, Zhenhuan Li.  (2026)  Homologous sulfonated PPS fibers reinforced PPS membrane for drug purification under harsh environments.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2026.125385]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6900-87-4, the molecular formula is C33H45NO10, and the molecular weight is 615.71 g/mol. InChIKey FIDOCHXHMJHKRW-VHQVDBNASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.