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Isopimaradiene
PHCD compound ID : 4030
Chemical Names :
Isopimaradiene
Molecular Formula : C20H32
Molecular Weight : 272.250401
More Details :
Names & Synonyms: (2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-2-vinyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene , (2S,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
Smiles: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1
InChi : InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1
InChi Key : InChIKey=VCOVNILQQQZROK-QGZVKYPTSA-N
PubChem ID : 13969536
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.028916
Hydrogen bond donor count : 0 Electric dipole moment : 0.510
XLogP : 8.81 VDW volume : 312.133858
Molecular weight : 272.250401 HOMO-LUMO gap : 10.181000
Herb list :
Refrences & Litretures:
  
556.      Journal:'Int. J. Agri. Biol'      Year:'2006'      Volume:'8'      Page:'8530'      DOI:''      Title:'Essential Oils of Qare-Qat (Vaccinium arctostaphylos) Shoots and Chemical Composition of Berries'
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