Esorubicin Hydrochloride , CAS No.63950-06-1

CAS: 63950-06-1 Cat. No.: E1264305 Formule: C27H30ClNO10 Poids moléculaire: 563.98 PubChem CID: 152035

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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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