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26-Deoxycimicifugoside
PHCD compound ID : 4251
Chemical Names :
26-Deoxycimicifugoside
Molecular Formula : C37H54O10
Molecular Weight : 658.371698
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)OC[C@@]1([C@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChi Key : InChIKey=PBKJAWKRZRAQQO-YTGDHQJGSA-N
PubChem ID : 72941763
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 10 Ionization potential : 9.097310
Hydrogen bond donor count : 3 Electric dipole moment : 3.701
XLogP : 4.128 VDW volume : 619.929111
Molecular weight : 658.371698 HOMO-LUMO gap : 10.118000
Herb list :
Refrences & Litretures:
  
611.      Journal:'Analytica Chimica Acta'      Year:'2002'      Volume:'471'      Page:'61'      DOI:''      Title:'High-performance liquid chromatographic analysis of Black Cohosh (Cimicifuga racemosa) constituents with in-line evaporative light scattering and photodiode array detection'
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