Sanfetrinem Sodium , CAS No.141611-76-9

CAS: 141611-76-9 Cat. No.: S963026 Molecular Weight: 303.290 EC Number: 827-423-0

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)[O-])OC)O.[Na+]
• IUPAC Name: sodium;(1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
• InChIKey: YXEMRWDSRDEZLB-KOKFPPFCSA-M
• INCHI: 1S/C14H19NO5.Na/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17;/h6-9,11,16H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7+,8+,9-,11-;/m1./s1
• Molecular Weight: 303.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbapenems
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Pyrroline carboxylic acids Azepines Tertiary carboxylic acid amides Secondary alcohols Azetidines Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic sodium salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Carbapenem - Alpha-amino acid or derivatives - Isoindole - Isoindole or derivatives - Pyrroline carboxylic acid - Pyrroline carboxylic acid or derivatives - Azepine - Tertiary carboxylic acid amide - Pyrroline - Azetidine - Carboxamide group - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Monocarboxylic acid or derivatives - Organic alkali metal salt - Azacycle - Ether - Alcohol - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic sodium salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.
• 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: 303.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 303.108 Da
• Monoisotopic Mass: 303.108 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 2

XLogP3