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ScientificNameLabel
25-OAc-cimigenol-3-O-beta-D-xyloside(24S)
PHCD compound ID : 4254
Chemical Names :
25-OAc-cimigenol-3-O-beta-D-xyloside(24S)
Molecular Formula : C37H58O10
Molecular Weight : 662.402998
More Details :
Names & Synonyms:
Smiles: CC(=O)OC([C@H]1O[C@@]23O[C@@H]1C[C@H]([C@@H]2[C@@]1([C@]([C@H]3O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)(C)C
InChi : InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChi Key : InChIKey=NNFJPOSVDKIWPO-GEOUWNACSA-N
PubChem ID : 91826996
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.630062
Hydrogen bond donor count : 4 Electric dipole moment : 3.862
XLogP : 6.127 VDW volume : 634.922029
Molecular weight : 662.402998 HOMO-LUMO gap : 10.945000
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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