Novobiocic Acid , CAS No.485-23-4

CAS: 485-23-4 Cat. No.: N1317125 Molecular Weight: 395.4

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: CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O
• IUPAC Name: N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
• InChIKey: NMCFFEJWADWZTI-UHFFFAOYSA-N
• INCHI: 1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
• Molecular Weight: 395.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 4-hydroxycoumarins 1-benzopyrans Benzamides Benzoyl derivatives Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Secondary carboxylic acid amides Lactones Oxacyclic compounds Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• External Descriptors: benzamides - polyphenol - hydroxycoumarin

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: 395.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 395.137 Da
• Monoisotopic Mass: 395.137 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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