Erythromycin E , CAS No.41451-91-6

CAS: 41451-91-6 Cat. No.: E1238398 PubChem CID: 22525221

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

• Sourires canoniques: CCC1C(C(C(C(=O)C(CC(C(C(C2C(COC3(O2)CC(C(C(O3)C)O)(C)OC)C(=O)O1)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)O)(C)O
• IUPAC Name: (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S,16S)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
• InChIKey: PRUSTPADOGZAML-LMXGZOGMSA-N
• INCHI: 1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1
• Isomères SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@H]2[C@@H](CO[C@]3(O2)C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C(=O)O1)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)O)(C)O
• CAS alternatif: 41451-91-6
• PubChem CID: 22525221
• Termes d'entrée MeSH: erythromycin E

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: Ortho esters Carboxylic acid orthoesters Oxanes 1,3-dioxanes Monosaccharides Tertiary alcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Carboxylic acid esters Lactones Cyclic ketones Polyols Oxacyclic compounds Acetals Dialkyl ethers Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - Carboxylic acid orthoester - Ortho ester - Meta-dioxane - Monosaccharide - Oxane - Tertiary alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Ketone - Lactone - Orthocarboxylic acid derivative - Secondary alcohol - Cyclic ketone - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Alcohol - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: 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: ortho ester - erythromycin

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

Propriétés chimiques et physiques

• Poids moléculaire: 747.900 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 5
• Exact Mass: 747.441 Da
• Monoisotopic Mass: 747.441 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• 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