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ScientificNameLabel
(26R)-Actein
PHCD compound ID : 4250
Chemical Names :
(26R)-Actein
Molecular Formula : C37H56O11
Molecular Weight : 676.382263
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@@H]1C2)O[C@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,32+,33-,34+,35-,36+,37-/m1/s1
InChi Key : InChIKey=NEWMWGLPJQHSSQ-DQPFACGTSA-N
PubChem ID : 101203116
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 9.811107
Hydrogen bond donor count : 4 Electric dipole moment : 4.902
XLogP : 5.056 VDW volume : 631.355797
Molecular weight : 676.382263 HOMO-LUMO gap : 10.906000
Herb list :
Refrences & Litretures:
  
611.      Journal:'Analytica Chimica Acta'      Year:'2002'      Volume:'471'      Page:'61'      DOI:''      Title:'High-performance liquid chromatographic analysis of Black Cohosh (Cimicifuga racemosa) constituents with in-line evaporative light scattering and photodiode array detection'
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