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ScientificNameLabel
Vapiprost
PHCD compound ID : 3258
Chemical Names :
Vapiprost
Molecular Formula : C30H39N1O4
Molecular Weight : 477.287909
More Details :
Names & Synonyms: (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(1-piperidyl)cyclopentyl]hept-4-enoic acid , (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(1-piperidinyl)cyclopentyl]-4-heptenoic acid , (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid , (Z)-7-[(1R,2R,3S,5S)-3-oxidanyl-5-[(4-phenylphenyl)methoxy]-2-piperidin-1-yl-cyclopentyl]hept-4-enoic acid , (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-5-(4-phenylbenzyl)oxy-2-piperidino-cyclopentyl]hept-4-enoic acid
Smiles: OC(=O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(cc2)c2ccccc2)C[C@@H]([C@@H]1N1CCCCC1)O
InChi : InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/b2-1-/t26-,27-,28-,30+/m0/s1
InChi Key : InChIKey=GQGRDYWMOPRROR-XUSMOFMBSA-N
PubChem ID : 6918030
Rotatable bond count : 11 Rule of five : 1
Hydrogen bond acceptor count : 5 Ionization potential : 8.367171
Hydrogen bond donor count : 2 Electric dipole moment : 3.742
XLogP : 4.894 VDW volume : 481.27616
Molecular weight : 477.287909 HOMO-LUMO gap : 8.142000
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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