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ScientificNameLabel
cimiracemoside D
PHCD compound ID : 4243
Chemical Names :
cimiracemoside D
Molecular Formula : C37H58O11
Molecular Weight : 678.397913
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@H]3O[C@]1([C@@H]2O)O[C@@H]3C(O)(C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChi Key : InChIKey=HZIBYJCDCHVSPK-RKUDFBBFSA-N
PubChem ID : 92044471
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.648040
Hydrogen bond donor count : 5 Electric dipole moment : 6.258
XLogP : 4.253 VDW volume : 643.712255
Molecular weight : 678.397913 HOMO-LUMO gap : 10.796000
Herb list :
Refrences & Litretures:
  
610.      Journal:'J. Agric. Food Chem'      Year:'2005'      Volume:'53'      Page:'1379'      DOI:'10.1021/jf048300d'      Title:'LC/TIS-MS Fingerprint Profiling of Cimicifuga Species and Analysis of 23-Epi-26-deoxyactein in Cimicifuga racemosa Commercial Products'
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