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ScientificNameLabel
cimigenol
PHCD compound ID : 4220
Chemical Names :
cimigenol
Molecular Formula : C30H48O5
Molecular Weight : 488.350175
More Details :
Names & Synonyms:
Smiles: C[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)O[C@@H]2C(O)(C)C
InChi : InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
InChi Key : InChIKey=CNBHUROFMYCHGI-IEUUZZHOSA-N
PubChem ID : 16020000
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 5 Ionization potential : 9.535923
Hydrogen bond donor count : 3 Electric dipole moment : 5.109
XLogP : 6.252 VDW volume : 484.89192
Molecular weight : 488.350175 HOMO-LUMO gap : 11.564000
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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