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Home> Hot Product Listed F   > F3398-3530
431579-34-9 structure

F3398-3530

Iupac Name:methyl (2E)-2-[(8R,9S,10R,13S,14S,17R)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate
CAS No.:431579-34-9
Molecular Weight:430.541
Molecular Formula:C24H24N4O5 (isomer)
Names and Identifiers
Synonyms

3-cyclopentyl-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)benzofuro[3,2-d]pyrimidin-4(3h)-one 3-cyclopentyl-2-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thio}[1]benzofuro[3,2-d]pyrimidin-4(3h)-one AKOS004914980 HMS3436O08 MCULE-2063559543 MOLPORT-009-708-304 VU0619798-1 ZINC21657923

Inchi
InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25-/m0/s1
InChkey
KCQHQCDHFVGNMK-DEIKBOPOSA-N
Canonical Smiles
CC12CCC3C(C1CCC24C(=CC(=O)OC)OC(O4)(C)OC)CCC5=CC(=O)CCC35
Computational chemical data
  • Molecular Weight:430.541g/mol
  • Molecular Formula:C24H24N4O5
  • Compound Is Canonicalized:True
  • Exact Mass:430.236
  • Monoisotopic Mass:430.236
  • Complexity:860
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:71.1A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAICCAAABACI AqDSCAAACAAgIAAACAEAAEgRBBIAIQAiEAAEgAAOIQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
 
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