Berubicin , CAS No.677017-23-1

CAS: 677017-23-1 Cat. No.: B1044067 PubChem CID: 9874592

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

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

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

InChIKey

FIGNGSHKNAHTSH-JJMFXPFOSA-N

INCHI

1S/C34H35NO11/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/t16-,20-,22-,24-,33+,34-/m0/s1

Isomeric 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

Alternate CAS

677017-23-1

PubChem CID

9874592

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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 Vinylogous acids Tertiary alcohols Alpha-hydroxy ketones Acetals Polyols Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives Aldehydes
• 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 - Amino saccharide - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Tertiary alcohol - Alpha-hydroxy ketone - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Polyol - Acetal - Primary amine - Carbonyl group - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Primary alcohol - Aldehyde - Alcohol - 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

Chemical and Physical Properties

• Molecular Weight: 633.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 633.221 Da
• Monoisotopic Mass: 633.221 Da
• Topological Polar Surface Area: 195.000 Ų
• Heavy Atom Count: 46
• 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: 1