Emamectin-benzoate - analytical standard, ≥95% , CAS No.155569-91-8

CAS: 155569-91-8 Cat. No.: E110058 Formula: C₄₉H₇₅NO₁₃·C₇H₆O₂ Peso molecolare: 1008.24 Numero EC: 605-015-1

QUALITÀ & PUREZZA Analytical standard, ≥95%

Synonyms

(4/'/'R)-4/'/'-DEOXY-4/'/'-(METHYLAMINO)AVERMECTIN B1 BENZOATE | SCHEMBL4291571 | Emamectin Benzoate, 90% | AKOS025311598 | MK-244MK-244 | 1ST25001 | MK-244 | AS-72351 | Emamectin | S4423 | Emamectin benzoate

Storage

Room temperature

Shipped In

Normal

Panoramica

An insecticidal heterocyclic reagent

Specifiche

Sinonimi

(4/'/'R)-4/'/'-DEOXY-4/'/'-(METHYLAMINO)AVERMECTIN B1 BENZOATE | SCHEMBL4291571 | Emamectin Benzoate, 90% | AKOS025311598 | MK-244MK-244 | 1ST25001 | MK-244 | AS-72351 | Emamectin | S4423 | Emamectin benzoate

Specifiche e purezza

analytical standard, ≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

508814948

Sorrisi canonici

CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O

IUPAC Name

benzoic acid;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

InChIKey

GCKZANITAMOIAR-XWVCPFKXSA-N

INCHI

1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1

Isomeri SMILES

CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O

WGK Germania

3

RTECS

CL1203005

CAS alternativo

137512-74-4

Numero UN

2811

Gruppo di imballaggio

III

Peso molecolare

1008.24

Reaxy-Rn

37329556

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37329556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: Macrolides and analogues O-glycosyl compounds Benzoic acids Benzoyl derivatives Ketals Pyrans Oxanes Monosaccharides Tetrahydrofurans Tertiary alcohols Secondary alcohols Amino acids and derivatives Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkyl ethers Dialkylamines Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aminoglycoside core - Macrolide - Glycosyl compound - O-glycosyl compound - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Ketal - Benzenoid - Pyran - Oxane - Monocyclic benzene moiety - Monosaccharide - Tetrahydrofuran - Tertiary alcohol - Amino acid or derivatives - Secondary alcohol - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Secondary amine - Oxacycle - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Amine - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 141-146°C
• Peso molecolare: 1008.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 10
• Exact Mass: 1007.56 Da
• Monoisotopic Mass: 1007.56 Da
• Topological Polar Surface Area: 199.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 1850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 2

XLogP3