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ScientificNameLabel
Beta-Solamargine
PHCD compound ID : 1977
Chemical Names :
Beta-Solamargine
Molecular Formula : C39H63N1O11
Molecular Weight : 721.440112
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChi : InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+,37-,38+,39-/m0/s1
InChi Key : InChIKey=KRQDMAXNTWLTDZ-TXBWJBMZSA-N
PubChem ID : 23304643
Rotatable bond count : 5 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 8.752210
Hydrogen bond donor count : 7 Electric dipole moment : 3.857
XLogP : 3.474 VDW volume : 689.300985
Molecular weight : 721.440112 HOMO-LUMO gap : 9.874000
Herb list :
Refrences & Litretures:
  
234.      Journal:'Pak. J. Bot'      Year:'2010'      Volume:'42'      Page:'653'      DOI:''      Title:'CHEMOTAXONOMIC VALUE OF ALKALOIDS IN SOLANUM NIGRUM COMPLEX'
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