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ScientificNameLabel
O-Methylfumarophycine
PHCD compound ID : 3402
Chemical Names :
O-Methylfumarophycine
Molecular Formula : C23H25N1O6
Molecular Weight : 411.168188
More Details :
Names & Synonyms: [(1S,8'R)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] acetate , acetic acid [(1S,8'R)-6,7-dimethoxy-2-methyl-8'-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]yl] ester , [(1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] acetate , [(1S,8'R)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] ethanoate , acetic acid [(1S,8'R)-6,7-dimethoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] ester
Smiles: COc1cc2c(cc1OC)CCN([C@]12Cc2c([C@H]1OC(=O)C)c1OCOc1cc2)C
InChi : InChI=1S/C23H25NO6/c1-13(25)30-22-20-15(5-6-17-21(20)29-12-28-17)11-23(22)16-10-19(27-4)18(26-3)9-14(16)7-8-24(23)2/h5-6,9-10,22H,7-8,11-12H2,1-4H3/t22-,23+/m1/s1
InChi Key : InChIKey=HTLXWDJBTOCUFB-PKTZIBPZSA-N
PubChem ID : 102181853
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 8.551649
Hydrogen bond donor count : 0 Electric dipole moment : 3.671
XLogP : 1.394 VDW volume : 368.064721
Molecular weight : 411.168188 HOMO-LUMO gap : 8.522000
Herb list :
Refrences & Litretures:
  
471.      Journal:'Phytochem. Anal'      Year:'1999'      Volume:'10'      Page:'6'      DOI:''      Title:'Alkaloids and Organic Acids Content of Eight Fumaria Species'
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