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

CAS: 82198-76-3 Cat. No.: V351755 Formula: C₅₃H₅₂Cl₂N₈O₁₇ Molecular Weight: 1143.93

GRADE & PURITY 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

Overview

Vancomycin Aglycon is a vancomycin impurity.

Specifications

Synonyms

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

Specifications & Purity

Moligand™, ≥96%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥96%

Names and Identifiers

Pubchem Sid

528768977

Canonical Smiles

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

Isomeric 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

Molecular Weight

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
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Enterococcus faecium (13803 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Molecular Weight: 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