Skip Navigation Links
ScientificNameLabel
cimiracemoside L
PHCD compound ID : 4245
Chemical Names :
cimiracemoside L
Molecular Formula : C39H60O11
Molecular Weight : 704.413563
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)C(=O)[C@@H]2[C@@H](C[C@H]([C@@H]1OC1(C)C)OC(=O)C)C)C
InChi : InChI=1S/C39H60O11/c1-19(16-22(47-20(2)40)32-35(6,7)50-32)27-29(43)31(45)37(9)25-11-10-24-34(4,5)26(12-13-38(24)18-39(25,38)15-14-36(27,37)8)49-33-30(44)28(42)23(17-46-33)48-21(3)41/h19,22-28,30-33,42,44-45H,10-18H2,1-9H3/t19-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChi Key : InChIKey=MRJOSYQMJVDQDS-LLIYAYRNSA-N
PubChem ID : 10952624
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 9.750250
Hydrogen bond donor count : 3 Electric dipole moment : 1.702
XLogP : 6.28 VDW volume : 685.387766
Molecular weight : 704.413563 HOMO-LUMO gap : 10.291000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us