Esorubicin Hydrochloride , CAS No.63950-06-1

CAS: 63950-06-1 Cat. No.: E1264305 Fórmula: C27H30ClNO10 Peso molecular: 563.98 PubChem CID: 152035

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CC1CC(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N.Cl

IUPAC Name

(7S,9S)-7-[(2S,4R,6S)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride

InChIKey

RCFNNLSZHVHCEK-YGCMNLPTSA-N

INCHI

1S/C27H29NO10.ClH/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33;/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3;1H/t11-,12+,16-,18-,27-;/m0./s1

SMILES isoméricas

C[C@H]1C[C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N.Cl

PubChem CID

152035

Peso molecular

563.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Anthracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Anthracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracyclines
• Alternative Parents: Tetracenequinones Aminoglycosides Anthraquinones Tetralins Anisoles Aryl ketones Alkyl aryl ethers Oxanes Vinylogous acids Tertiary alcohols Alpha-hydroxy ketones Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracycline - Aminoglycoside core - Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Tetralin - Anisole - Aryl ketone - Amino saccharide - Alkyl aryl ether - Benzenoid - Oxane - Vinylogous acid - Tertiary alcohol - Alpha-hydroxy ketone - Ketone - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Ether - Alcohol - Primary aliphatic amine - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Amine - Primary alcohol - Primary amine - Hydrochloride - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.
• 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

Propriedades químicas e físicas

• Peso molecular: 564.000 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 563.156 Da
• Monoisotopic Mass: 563.156 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 945.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

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