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Cimicifugoside H-1
PHCD compound ID : 4249
Chemical Names :
Cimicifugoside H-1
Molecular Formula : C35H52O9
Molecular Weight : 616.361133
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=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H]1OC1(C)C)C)C
InChi : InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
InChi Key : InChIKey=PYBFXJMIKJNNAJ-GLWILYKISA-N
PubChem ID : 15241163
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 9.274397
Hydrogen bond donor count : 4 Electric dipole moment : 4.874
XLogP : 2.084 VDW volume : 598.623374
Molecular weight : 616.361133 HOMO-LUMO gap : 10.003000
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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