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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, (2...
91133-70-9 structure

5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, (2R,4R,6R,7R)- (9CI)

Iupac Name:methyl 3-acetamido-2-methylbenzoate
CAS No.:91133-70-9
Molecular Weight:207.229
Molecular Formula:C17H23N7O7S2 (isomer)
Names and Identifiers
Synonyms

(2,3)-alpha-methylenebenzylpenicillin (2r,4r,6r,7r)-4-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azatricyclo[4.2.0.0(2),?]octane-2-carboxylic acid 2,3-alpha-methylenepenam 2,3-a-Methylene-benzylpenicillin 2,3-methylene penam 5-thia-1-azatricyclo(4.2.0.0(2,4))octane-2-carboxylic acid, 4-methyl-8-oxo-7-((phenylacetyl)amino)-, (2r-(2alpha,4alpha,6beta,7alpha))- 5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, [2R-(2a,4a,6b,7a)]- AC1MIZ1Z a-Cyclopropylpenam AKOS030557190 alpha-2,3-methylenepenicillin g alpha-cyclopropylpenam CTK0H9979 DTXSID90149179 PL013235 ro-23-6829 Ro23-6829

Inchi
InChI=1S/C11H13NO3/c1-7-9(11(14)15-3)5-4-6-10(7)12-8(2)13/h4-6H,1-3H3,(H,12,13)
InChkey
ZWPVMENHJDYQOO-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC=C1NC(=O)C)C(=O)OC
Properties
Density
1.45
Flash Point
424.8°C
Computational chemical data
  • Molecular Weight:207.229g/mol
  • Molecular Formula:C17H23N7O7S2
  • Compound Is Canonicalized:True
  • Exact Mass:207.09
  • Monoisotopic Mass:207.09
  • Complexity:252
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:55.4A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAiBmAIyyILABACI AiXSWACCAAAlAgAIiAEAbMgIJjLAtZmEMQhk1AHI6Ye8yKCOgAAAQAASAAAAAACAACQAAAAAAAAA AA==
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