Doxorubicinone - ≥95% , CAS No.24385-10-2

CAS: 24385-10-2 Cat. No.: D335786 Fórmula: C₂₁H₁₈O₉ Peso molecular: 414.36 Número EC: 685-488-9

GRADE & PURITY ≥95%

Synonyms

Doxorubicinone | SCHEMBL1755618 | IBZGBXXTIGCACK-CWKPULSASA-N | (8S,10S)-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione | EPIRUBICIN AGLYCONE | (7S,9S)-9-glycoloyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Doxorubicinone is a metabolite of doxorubicin , an antineoplastic antibiotic.

Specifications

Sinónimos

Doxorubicinone | SCHEMBL1755618 | IBZGBXXTIGCACK-CWKPULSASA-N | (8S,10S)-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione | EPIRUBICIN AGLYCONE | (7S,9S)-9-glycoloyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504754655

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754655

Sonrisas canónicas

COC1=CC=CC2=C1C(=O)C3=C(C4=C(CC(CC4O)(C(=O)CO)O)C(=C3C2=O)O)O

IUPAC Name

(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

InChIKey

IBZGBXXTIGCACK-CWKPULSASA-N

INCHI

1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1

Isómeros SMILES

COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(=O)CO)O)C(=C3C2=O)O)O

Peso molecular

414.36

Reaxy-Rn

2342587

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2342587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthacenes
      • Subclass Tetracenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthacenes
• Subclass: Tetracenequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracenequinones
• Alternative Parents: Anthraquinones Tetralins Aryl ketones Anisoles Alkyl aryl ethers Vinylogous acids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Tetralin - Aryl ketone - Anisole - Alkyl aryl ether - Vinylogous acid - Alpha-hydroxy ketone - Tertiary alcohol - Secondary alcohol - Ketone - Ether - Polyol - Carbonyl group - Alcohol - Primary alcohol - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (partly), DMSO, and methanol.
• Índice de refracción: n20D1.74 (Predicted)
• Punto de ebullición (°C): ~726.6° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 223-225° C
• Peso molecular: 414.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 414.095 Da
• Monoisotopic Mass: 414.095 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 738.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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