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alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
PHCD compound ID : 5686
Chemical Names :
alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Molecular Formula : C34H50N2O11S1
Molecular Weight : 289.167794
More Details :
Names & Synonyms: [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate;sulfuric acid;hydrate , 3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester;sulfuric acid;hydrate , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid;hydrate , [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate;sulfuric acid;hydrate , 3-hydroxy-2-phenyl-propionic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester;sulfuric acid;hydrate
Smiles: OS(=O)(=O)O.OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C.OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@@H](C1)N2C.O
InChi : InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t13-,14?,15+,16+;13-,14+,15+,16-;;/m00../s1
InChi Key : InChIKey=JPKKQJKQTPNWTR-SMCLJWBLSA-N
PubChem ID : 656678
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 8.052569
Hydrogen bond donor count : 1 Electric dipole moment : 12.093
XLogP : 1.632 VDW volume : 281.440427
Molecular weight : 289.167794 HOMO-LUMO gap : 7.759000
Herb list :
Refrences & Litretures:
  
961.      Journal:'Progress in Molecular Biology and Translational Science'      Year:'2012'      Volume:'112'      Page:'373'      DOI:'10.1016/B978-0-12-415813-9.00014-3'      Title:'Toxins and Venoms'
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