Iresinin I

Molecular Formula: C₃₆H₄₂N₂O₂₃

InChI: InChI=1/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1/f/h37,39-40,48,50,54H

InChIKey: InChIKey=GTTSBGCXUNBAOH-UEPLENFFDU
SMILES: CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)CC([N+]3=CC=C4CC(NC(=C4)C(=O)O)C(=O)O)C(=O)[O-])O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O

Names:
    C08550
    Iresinin I
    (2S)-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-oxan-2-yl]oxy-4,5-dihydroxy-oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindole-2-carboxylate
    78413-55-5

Registries:
    PubChem CID 11953907
    PubChem ID 10743