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ScientificNameLabel
3-Methoxyergost-8(14)-ene
PHCD compound ID : 2609
Chemical Names :
3-Methoxyergost-8(14)-ene
Molecular Formula : C29H50O1
Molecular Weight : 414.386166
More Details :
Names & Synonyms: (9R,10S,13R,17R)-3-methoxy-10,13-dimethyl-17-[(1R,4S)-1,4,5-trimethylhexyl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene , (9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Smiles: CO[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CC[C@@H](C(C)C)C)C)C
InChi : InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25,27H,8-18H2,1-7H3/t20-,21+,22+,23+,25+,27-,28-,29+/m0/s1
InChi Key : InChIKey=HREPJGKIZVKMLL-SRGJGBCNSA-N
PubChem ID : 22296823
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 1 Ionization potential : 8.697251
Hydrogen bond donor count : 0 Electric dipole moment : 1.431
XLogP : 10.99 VDW volume : 466.867946
Molecular weight : 414.386166 HOMO-LUMO gap : 10.279000
Herb list :
Refrences & Litretures:
  
303.      Journal:'Chemistry of Natural Compounds'      Year:'2013'      Volume:'49'      Page:'557'      DOI:''      Title:'CHEMICAL COMPOSITION OF MACERATED PLANT PARTS OF WHITE MUSTARD Sinapis alba'
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