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ScientificNameLabel
25-O-acetyl-12beta-hydroxy cimigenol-3-O-arabinoside
PHCD compound ID : 4242
Chemical Names :
25-O-acetyl-12beta-hydroxy cimigenol-3-O-arabinoside
Molecular Formula : C37H58O11
Molecular Weight : 678.397913
More Details :
Names & Synonyms:
Smiles: CC(=O)OC([C@H]1O[C@]23O[C@@H]1C[C@H]([C@@H]3[C@@]1([C@]([C@H]2O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(C[C@H]1O)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C)(C)C
InChi : InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)46-18(2)38)48-37(47-20)27(17)34(8)23(40)14-36-16-35(36)12-11-24(45-29-26(42)25(41)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)43/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+/m1/s1
InChi Key : InChIKey=DTRXWGGYGZBFKB-WLYWGJSKSA-N
PubChem ID :
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 11 Ionization potential : 9.731502
Hydrogen bond donor count : 5 Electric dipole moment : 4.410
XLogP : 4.253 VDW volume : 643.712255
Molecular weight : 678.397913 HOMO-LUMO gap : 11.025000
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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