Sibiromycin , CAS No.12684-33-2

CAS: 12684-33-2 Cat. No.: S1312015 Molecular Weight: 475.5

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: C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O
• IUPAC Name: (6R,6aS)-2-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-4,6-dihydroxy-3-methyl-8-[(E)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• InChIKey: RAGFPHFDFVNLCG-INYQBOQCSA-N
• INCHI: 1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1
• Molecular Weight: 475.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: 1,4-benzodiazepines 1-hydroxy-4-unsubstituted benzenoids Secondary alkylarylamines Monosaccharides Oxanes Vinylogous amides Tertiary carboxylic acid amides Tertiary alcohols Pyrrolines 1,2-aminoalcohols Lactams Amino acids and derivatives Secondary alcohols 1,2-diols Dialkylamines Azacyclic compounds Acetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - 1,4-benzodiazepine - Benzodiazepine - Secondary aliphatic/aromatic amine - 1-hydroxy-4-unsubstituted benzenoid - Oxane - Monosaccharide - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Tertiary alcohol - Pyrroline - Lactam - Secondary alcohol - 1,2-aminoalcohol - 1,2-diol - Carboxamide group - Amino acid or derivatives - Acetal - Alkanolamine - Oxacycle - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Alcohol - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• 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: 475.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 475.232 Da
• Monoisotopic Mass: 475.232 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 837.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1