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ScientificNameLabel
cimiracemoside O
PHCD compound ID : 4247
Chemical Names :
cimiracemoside O
Molecular Formula : C39H58O12
Molecular Weight : 718.392827
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)O[C@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C
InChi : InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,34+,35-,36+,37-,38+,39-/m1/s1
InChi Key : InChIKey=PGTPUTFNHDMKJT-UHMYHPRJSA-N
PubChem ID : 10887066
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 10.067674
Hydrogen bond donor count : 3 Electric dipole moment : 7.437
XLogP : 5.367 VDW volume : 672.101534
Molecular weight : 718.392827 HOMO-LUMO gap : 10.967000
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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