Lappaconitina Idrobromuro - ≥95% , CAS No.97792-45-5

CAS: 97792-45-5 Cat. No.: L157754 Formula: C₃₂H₄₄N₂O₈·HBr Peso molecolare: 665.62 Numero EC: 808-132-8 PubChem CID: 51346120

GRADE & PURITY ≥95%

Synonyms

Idrobromuro di lappaconitina, >=96%, solido | s2387 | Idrobromuro di lappaconite | AKOS022168194 | [(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-etil-3,8-diidrossi-4,6,16-trimetossi-11-azahexacyclo[7. 2.12,5.01,10.03,8.013,17]nonadeclo[2.12,5.01,10.03,8.013].

Storage

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Specifications

Sinonimi

Idrobromuro di lappaconitina, >=96%, solido | s2387 | Idrobromuro di lappaconite | AKOS022168194 | [(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-etil-3,8-diidrossi-4,6,16-trimetossi-11-azahexacyclo[7. 2.12,5.01,10.03,8.013,17]nonadeclo[2.12,5.01,10.03,8.013].

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

504771050

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771050

Sorrisi canonici

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C.Br

IUPAC Name

[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate;hydrobromide

InChIKey

CFFYROOPXPKMEQ-OPLXFBIMSA-N

INCHI

1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+;/m1./s1

Isomeri SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C.Br

PubChem CID

51346120

Peso molecolare

665.62

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: Lappaconitine-type diterpenoid alkaloids
• Alternative Parents: Acylaminobenzoic acid and derivatives Quinolidines Benzoic acid esters Acetanilides N-acetylarylamines Alkaloids and derivatives Benzoyl derivatives Azepanes Piperidines Vinylogous amides Tertiary alcohols Acetamides Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Carboxylic acid esters Amino acids and derivatives 1,2-diols Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Hydrobromides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lappaconitine-type diterpenoid alkaloid - Acylaminobenzoic acid or derivatives - Quinolidine - Benzoate ester - Acetanilide - N-acetylarylamine - Alkaloid or derivatives - Anilide - Benzoic acid or derivatives - N-arylamide - Benzoyl - Azepane - Benzenoid - Piperidine - Monocyclic benzene moiety - Acetamide - Vinylogous amide - Tertiary alcohol - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - 1,2-diol - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrobromide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as lappaconitine-type diterpenoid alkaloids. These are c18-bisnorditerpenoid alkaloids with a structure based on the heptacyclic lappaconitine skeleton. Lappaconitine similar to aconitane, with the difference that the former lacks a carbon atom at the 18-position.
• External Descriptors: Not available

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

• Solubilità: Soluble in DMSO
• Sensibilità: Heat sensitive
• Punto di fusione (°C): 222 °C
• Peso molecolare: 665.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 664.236 Da
• Monoisotopic Mass: 664.236 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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: 2

XLogP3