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ScientificNameLabel
Hyoscyamide
PHCD compound ID : 1291
Chemical Names :
Hyoscyamide
Molecular Formula : C36H36N2O8
Molecular Weight : 624.247166
More Details :
Names & Synonyms: (2Z,3Z)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methylene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide , (2Z,3Z)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide , (2Z,3Z)-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methylidene]butanediamide , (2Z,3Z)-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-divanillylidene-succinamide
Smiles: COc1cc(ccc1O)/C=C(/C(=C/c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O)\C(=O)NCCc1ccc(cc1)O
InChi : InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19-,30-20-
InChi Key : InChIKey=FGAVHWSCPSBSMG-NAZWXXJZSA-N
PubChem ID : 5323554
Rotatable bond count : 15 Rule of five : 2
Hydrogen bond acceptor count : 10 Ionization potential : 8.703720
Hydrogen bond donor count : 6 Electric dipole moment : 3.739
XLogP : 1.966 VDW volume : 588.318065
Molecular weight : 624.247166 HOMO-LUMO gap : 8.130000
Herb list :
Refrences & Litretures:
  
139.      Journal:'Res. J. Seed Sci'      Year:'2010'      Volume:'3'      Page:'210'      DOI:''      Title:'Bioactive Non-alkaloidal Secondary Metabolites of Hyoscyamus niger Linn. Seeds: A Review'
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