4-Epidoxycycline - ≥95% , CAS No.6543-77-7

CAS: 6543-77-7 Cat. No.: E1025074 Summenformel: C₂₂H₂₄N₂O₈ Molekulargewicht: 444.43 PubChem CID: 54676637

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
• IUPAC Name: (4R,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• InChIKey: SGKRLCUYIXIAHR-NLJUDYQYSA-N
• INCHI: 1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15+,17-,22-/m0/s1
• Isomere SMILES: C[C@@H]1[C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
• PubChem CID: 54676637
• Molekulargewicht: 444.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Tetracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Tetracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracyclines
• Alternative Parents: Anthracenecarboxylic acids and derivatives Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Cyclohexenones Vinylogous acids Tertiary alcohols Trialkylamines Cyclic alcohols and derivatives Amino acids and derivatives Primary carboxylic acid amides Secondary alcohols Enols Polyols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - Anthracene carboxylic acid or derivatives - 1-naphthol - Naphthalene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Benzenoid - Cyclic alcohol - Tertiary alcohol - Vinylogous acid - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Cyclic ketone - Secondary alcohol - Primary carboxylic acid amide - Carboxamide group - Ketone - Polyol - Carboxylic acid derivative - Enol - Organic oxide - Organic oxygen compound - Organopnictogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): >128° C (dec.)
• Molekulargewicht: 444.400 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 444.153 Da
• Monoisotopic Mass: 444.153 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 956.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6543-77-7, the molecular formula is C22H24N2O8, and the molecular weight is 444.43 g/mol. InChIKey SGKRLCUYIXIAHR-NLJUDYQYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.