Vancomycin Aglycon - Moligand™, ≥96% , CAS No.82198-76-3

CAS: 82198-76-3 Cat. No.: V351755 分子式: C₅₃H₅₂Cl₂N₈O₁₇ 分子量: 1143.93

グレード＆純度 Moligand™, ≥96%

Synonyms

Aglucovancomycin B|Vancomycin aglycon|Balhimycin aglycon|vancomycin aglycone|Vancomycin EP Impurity C|Vancomycin Impurity 2

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Vancomycin Aglycon is a vancomycin impurity.

仕様

同義語

Aglucovancomycin B | Vancomycin aglycon | Balhimycin aglycon | vancomycin aglycone | Vancomycin EP Impurity C | Vancomycin Impurity 2

仕様と純度

Moligand™, ≥96%

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥96%

名前と識別子

パブケム・シド

528768977

カノニカル・スマイル

CC(C)CC(C(=O)NC1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)C(C(=O)N6)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC

IUPAC Name

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

InChIKey

JHIKFOISFAQTJQ-YZANBJIASA-N

INCHI

1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1

異性体SMILES

CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC

分子量

1143.93

Reaxy-Rn

6049255

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6049255&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Diarylethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides N-acyl amines Primary carboxylic acid amides Lactams Amino acids Secondary alcohols Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Polyols Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Diaryl ether - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - N-acyl-amine - Aryl chloride - Aryl halide - Fatty amide - Fatty acyl - Benzenoid - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Carboxamide group - Lactam - Amino acid - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid - Organoheterocyclic compound - Secondary aliphatic amine - Secondary amine - Ether - Polyol - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: peptide antibiotic - polyphenol - heterodetic cyclic peptide - cyclic ether

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

関連ターゲット（非人間）

Staphylococcus aureus (210822 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Enterococcus faecium (13803 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 感度: Hygroscopic
• 分子量: 1143.900 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 8
• Exact Mass: 1142.28 Da
• Monoisotopic Mass: 1142.28 Da
• Topological Polar Surface Area: 407.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 2290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1