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ScientificNameLabel
cimiracemoside B
PHCD compound ID : 4230
Chemical Names :
cimiracemoside B
Molecular Formula : C35H56O10
Molecular Weight : 636.387348
More Details :
Names & Synonyms:
Smiles: OC[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]2C(O)(C)C
InChi : InChI=1S/C35H56O10/c1-29(2)20-7-8-21-32(6)28(40)35-25(17(14-36)13-19(44-35)26(45-35)30(3,4)41)31(32,5)11-12-34(21)16-33(20,34)10-9-22(29)43-27-24(39)23(38)18(37)15-42-27/h17-28,36-41H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,22-,23-,24+,25+,26-,27-,28+,31+,32+,33+,34-,35-/m0/s1
InChi Key : InChIKey=BLSOWYXADNOUMK-VEVWYUDJSA-N
PubChem ID : 102006420
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 9.586059
Hydrogen bond donor count : 6 Electric dipole moment : 4.768
XLogP : 4.044 VDW volume : 602.966518
Molecular weight : 636.387348 HOMO-LUMO gap : 11.171000
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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