Steffimycin B , CAS No.54526-94-2

CAS: 54526-94-2 Cat. No.: S968437 PubChem CID: 99762

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.

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)OC)O)OC
• IUPAC Name: 2,5,7-trihydroxy-4-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
• InChIKey: VHJWDTPKSIFZBV-UHFFFAOYSA-N
• INCHI: 1S/C29H32O13/c1-10-23(38-4)22(34)25(39-5)28(41-10)42-24-18-14(26(35)29(2,36)27(24)40-6)9-13-17(21(18)33)20(32)16-12(19(13)31)7-11(37-3)8-15(16)30/h7-10,22-25,27-28,30,33-34,36H,1-6H3
• Isomeric SMILES: CC1C(C(C(C(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)OC)O)OC
• Alternate CAS: 54526-94-2
• PubChem CID: 99762
• NSC Number: 204855
• MeSH Entry Terms: steffimycin B

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 Anthraquinones O-glycosyl compounds Disaccharides Tetralins Anisoles Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Oxanes Acyloins Vinylogous acids Tertiary alcohols Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracycline - Anthracyclinone-skeleton - Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Disaccharide - Glycosyl compound - O-glycosyl compound - Tetralin - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Acyloin - Oxane - Tertiary alcohol - Vinylogous acid - Secondary alcohol - Ketone - Ether - Oxacycle - Dialkyl ether - Acetal - Polyol - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - 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: 588.600 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 588.184 Da
• Monoisotopic Mass: 588.184 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 8
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1