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ScientificNameLabel
cimiracemoside H
PHCD compound ID : 4244
Chemical Names :
cimiracemoside H
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](C2)O[C@@]2([C@@H]([C@H]1C)OC([C@H]2O)(C)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/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+/m0/s1
InChi Key : InChIKey=CXMFZKKIWJFZLS-DGIOQLDKSA-N
PubChem ID : 102006422
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.621947
Hydrogen bond donor count : 5 Electric dipole moment : 1.824
XLogP : 4.893 VDW volume : 643.712255
Molecular weight : 678.397913 HOMO-LUMO gap : 10.746000
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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