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ScientificNameLabel
cimiracemoside I
PHCD compound ID : 4222
Chemical Names :
cimiracemoside I
Molecular Formula : C35H52O8
Molecular Weight : 600.366219
More Details :
Names & Synonyms:
Smiles: O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)OC[C@]1([C@@H]2O1)C)C
InChi : InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1
InChi Key : InChIKey=FZLZHFMMPIVMNA-GGKBUSOCSA-N
PubChem ID : 21591917
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 8 Ionization potential : 8.932353
Hydrogen bond donor count : 3 Electric dipole moment : 3.198
XLogP : 5.262 VDW volume : 570.393147
Molecular weight : 600.366219 HOMO-LUMO gap : 10.125000
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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