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ScientificNameLabel
Cimigenol-3-O-beta-D-xyloside(24S)
PHCD compound ID : 4255
Chemical Names :
Cimigenol-3-O-beta-D-xyloside(24S)
Molecular Formula : C35H56O9
Molecular Weight : 620.392433
More Details :
Names & Synonyms:
Smiles: O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C
InChi : InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
InChi Key : InChIKey=BTPYUWOBZFGKAI-XYGBCAHESA-N
PubChem ID : 16088242
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.537346
Hydrogen bond donor count : 5 Electric dipole moment : 5.430
XLogP : 5.387 VDW volume : 594.176291
Molecular weight : 620.392433 HOMO-LUMO gap : 11.141000
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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