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ScientificNameLabel
Sespendole
PHCD compound ID : 3259
Chemical Names :
Sespendole
Molecular Formula : C33H45N1O4
Molecular Weight : 519.334859
More Details :
Names & Synonyms:
Smiles: CC(=CCc1c(ccc2c1c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CCC(=O)C([C@@]1(CC3)O)(C)C)[C@H]([C@@H]1OC1(C)C)O)C
InChi : InChI=1S/C33H45NO4/c1-18(2)9-10-20-21(26(36)28-30(5,6)38-28)11-12-23-25(20)22-17-19-13-16-33(37)29(3,4)24(35)14-15-31(33,7)32(19,8)27(22)34-23/h9,11-12,19,26,28,34,36-37H,10,13-17H2,1-8H3/t19-,26+,28-,31+,32+,33+/m0/s1
InChi Key : InChIKey=QMEIUISJYPRNPF-OODCQOJDSA-N
PubChem ID : 101332881
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 8.222417
Hydrogen bond donor count : 3 Electric dipole moment : 3.936
XLogP : 3.709 VDW volume : 513.724114
Molecular weight : 519.334859 HOMO-LUMO gap : 8.134000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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