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Home> Hot Product Listed 1   > 1H-Pyrazole-1-propanamide,3-[(2-cyanoethyl)(3-methylphenyl)amino]-4,5-dihydro-N-(2-methylphenyl)-b-o...
94356-22-6 structure

1H-Pyrazole-1-propanamide,3-[(2-cyanoethyl)(3-methylphenyl)amino]-4,5-dihydro-N-(2-methylphenyl)-b-oxo-5-phenyl-

Iupac Name:(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS No.:94356-22-6
Molecular Weight:420.414
Molecular Formula:C20H48N6 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
InChkey
NMZBFHDKUAVGLR-DXKBKAGUSA-N
Canonical Smiles
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Computational chemical data
  • Molecular Weight:420.414g/mol
  • Molecular Formula:C20H48N6
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.5
  • Exact Mass:420.142
  • Monoisotopic Mass:420.142
  • Complexity:549
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:149A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCA AiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCKlwBUPuAfA4BwOIAABCAAAQABAAAIQAACAAAAAAAAA AA==
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