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

CAS: 24385-10-2 Cat. No.: D335786 分子式: C₂₁H₁₈O₉ 分子量: 414.36 EC番号: 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

概要

Doxorubicinone is a metabolite of doxorubicin , an antineoplastic antibiotic.

Specifications

同義語

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

仕様と純度

≥95%

保管条件

Store at -20°C

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。

純度

≥95%

名前と識別子

パブケム・シド

504754655

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Naphthacenes
      • Subclass Tetracenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Soluble in water (partly), DMSO, and methanol.
• 屈折率: n20D1.74 (Predicted)
• 沸点（°C）: ~726.6° C at 760 mmHg (Predicted)
• 融点（°C）: 223-225° C
• 分子量: 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