Descarbamoylnovobiocin , CAS No.75057-97-5

CAS: 75057-97-5 Cat. No.: D943426 PubChem CID: 54691350

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)OC4C(C(C(C(O4)(C)C)OC)O)O
• IUPAC Name: N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
• InChIKey: UZHGFJZFJRMSOS-NANZAVOOSA-N
• INCHI: 1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1
• Isomeric SMILES: CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O
• Alternate CAS: 75057-97-5
• PubChem CID: 54691350
• MeSH Entry Terms: descarbamylnovobiocin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: Phenolic glycosides 4-hydroxycoumarins Hexoses O-glycosyl compounds 1-benzopyrans Benzamides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Oxanes Vinylogous acids Heteroaromatic compounds 1,2-diols Secondary carboxylic acid amides Secondary alcohols Lactones Acetals Dialkyl ethers Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin-7-o-glycoside - Coumarin o-glycoside - Phenolic glycoside - 4-hydroxycoumarin - Hexose monosaccharide - Hydroxycoumarin - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Oxane - Pyran - Vinylogous acid - Heteroaromatic compound - Secondary carboxylic acid amide - Secondary alcohol - Lactone - 1,2-diol - Carboxamide group - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Oxacycle - Dialkyl ether - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• External Descriptors: benzamides - monosaccharide derivative - hexoside - 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: 569.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 569.226 Da
• Monoisotopic Mass: 569.226 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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