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ScientificNameLabel
bauer-7-ene-3beta,16alpha-diol
PHCD compound ID : 1705
Chemical Names :
bauer-7-ene-3beta,16alpha-diol
Molecular Formula : C30H50O2
Molecular Weight : 442.381081
More Details :
Names & Synonyms:
Smiles: C[C@H]1CC[C@@]2([C@@H]([C@@H]1C)[C@@]1(C)CC[C@H]3C(=CC[C@@H]4[C@@]3(C)CC[C@H](C4(C)C)O)[C@@]1(C[C@@H]2O)C)C
InChi : InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19+,20-,22-,23+,24-,25+,27-,28-,29+,30-/m0/s1
InChi Key : InChIKey=RSBGODIKJNCIHA-LGFHJRJJSA-N
PubChem ID :
Rotatable bond count : 0 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.047794
Hydrogen bond donor count : 2 Electric dipole moment : 0.626
XLogP : 8.941 VDW volume : 480.597699
Molecular weight : 442.381081 HOMO-LUMO gap : 10.493000
Herb list :
Refrences & Litretures:
  
193.      Journal:'Journal of Chinese Pharmaceutical Sciences'      Year:'2007'      Volume:'16'      Page:'288'      DOI:'1003–1057(2007)4–288–06'      Title:'Chemical constituents of the flower buds of Tussilago farfara'
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