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Home> Encyclopedia > Hot Product Listed 5   > 5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino...
30866-37-6 structure

5,9-Metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecine-13,16(1H,12H)-dione,1-[2-(dimethylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]-2,3,3a,14,15,16a-hexahydro-8-methoxy-14-(1-methylpropyl)-(9CI)

Iupac Name:(E)-2-cyano-3-(4-methoxyphenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]prop-2-enamide
CAS No.:30866-37-6
Molecular Weight:335.363
Molecular Formula:C20H32O2S (isomer)
Names and Identifiers
Synonyms

(-)-DaechuineS 10 Daechuine S 10

Inchi
InChI=1S/C19H17N3O3/c1-24-17-7-3-14(4-8-17)11-16(12-20)19(23)22-21-13-15-5-9-18(25-2)10-6-15/h3-11,13H,1-2H3,(H,22,23)/b16-11+,21-13-
InChkey
UWYUJRQTXQASMK-ASUMIZAASA-N
Canonical Smiles
COC1=CC=C(C=C1)C=C(C#N)C(=O)NN=CC2=CC=C(C=C2)OC
Properties
Density
1.48
Boiling Point
417.9°Cat760mmHg
Refractive Index
1.563
Flash Point
87.2°C
Computational chemical data
  • Molecular Weight:335.363g/mol
  • Molecular Formula:C20H32O2S
  • Compound Is Canonicalized:True
  • Exact Mass:335.127
  • Monoisotopic Mass:335.127
  • Complexity:533
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:83.7A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYAAAADATBmAYyBoBiBAC4 BjFzEACyCAAgIAAaiAEmCNgMpqKEMRqAMCAkyBEIqYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
 
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