Berubicin Hydrochloride , CAS No.293736-67-1

CAS: 293736-67-1 Cat. No.: B1265992 Peso molecular: 670.1 PubChem CID: 9874591

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

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

Nombres e identificadores

• Sonrisas canónicas: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6.Cl
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
• InChIKey: GPMIHHFZKBVWAZ-LMMKTYIZSA-N
• INCHI: 1S/C34H35NO11.ClH/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40;/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3;1H/t16-,20-,22-,24-,33+,34-;/m0./s1
• Isómeros SMILES: C[C@H]1[C@H]([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)OCC6=CC=CC=C6.Cl
• CAS alternativo: 293736-67-1
• PubChem CID: 9874591
• Términos de entrada MeSH: RTA744;WP 744;WP-744;WP744 cpd
• Peso molecular: 670.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Anthracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracyclines
• Alternative Parents: Tetracenequinones Aminoglycosides Anthraquinones Hexoses O-glycosyl compounds Tetralins Benzylethers Anisoles Aryl ketones Alkyl aryl ethers Oxanes Tertiary alcohols Alpha-hydroxy ketones Vinylogous acids Dialkyl ethers Oxacyclic compounds Acetals Polyols Monoalkylamines Hydrochlorides Hydrocarbon derivatives Organopnictogen compounds Primary alcohols Aldehydes Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracycline - Anthracyclinone-skeleton - Aminoglycoside core - Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - Benzylether - Anisole - Aryl ketone - Alkyl aryl ether - Amino saccharide - Oxane - Monosaccharide - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Alpha-hydroxy ketone - Vinylogous acid - Ketone - Polyol - Acetal - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Primary alcohol - Carbonyl group - Primary aliphatic amine - Hydrochloride - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aldehyde - Primary amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 670.100 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 669.198 Da
• Monoisotopic Mass: 669.198 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1130.000
• 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: 2

XLogP3