Benanomicin A , CAS No.116249-65-1

CAS: 116249-65-1 Cat. No.: B1311994 Molecular Weight: 827.7

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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: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
• IUPAC Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
• InChIKey: GOYUMGXIFMGKFN-NUVDETJMSA-N
• INCHI: 1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
• Molecular Weight: 827.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthacenes
      • Subclass Tetracenequinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthacenes
• Subclass: Tetracenequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracenequinones
• Alternative Parents: Anthraquinones Phenanthrenes and derivatives N-acyl-alpha amino acids Naphthalenecarboxamides Alanine and derivatives O-glycosyl compounds Naphthols and derivatives Disaccharides Salicylic acid and derivatives Anisoles Aryl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Secondary carboxylic acid amides Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracenequinone - 9,10-anthraquinone - 1,4-anthraquinone - Anthracene - Phenanthrene - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Disaccharide - Glycosyl compound - Alanine or derivatives - 1-naphthol - O-glycosyl compound - Alpha-amino acid or derivatives - Salicylic acid or derivatives - Anisole - Aryl ketone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Vinylogous acid - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Ketone - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
• 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: 827.700 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 8
• Exact Mass: 827.227 Da
• Monoisotopic Mass: 827.227 Da
• Topological Polar Surface Area: 329.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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