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ScientificNameLabel
cimiracemoside N
PHCD compound ID : 4234
Chemical Names :
cimiracemoside N
Molecular Formula : C37H56O10
Molecular Weight : 660.387348
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@@]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/C37H56O10/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/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29+,30+,32+,33+,34-,35-,36+,37+/m1/s1
InChi Key : InChIKey=GCMGJWLOGKSUGX-GVGYZBMQSA-N
PubChem ID : 21591918
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.727353
Hydrogen bond donor count : 3 Electric dipole moment : 4.057
XLogP : 5.591 VDW volume : 622.56557
Molecular weight : 660.387348 HOMO-LUMO gap : 10.888000
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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