2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,6Z)-6-[[(3E,5R)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
2.1.2 InChI
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22+/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42-,43+/m1/s1
2.1.3 InChI Key
UZPQVEVQJJKELH-IRTWTMQLSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=CC4=CC=C(C=C4)O)O)C(=O)C(C3=O)(C5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O
2.1.5 Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(/C=C/C4=CC=C(C=C4)O)\O)/C(=O)[C@](C3=O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)[C@](C2=O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
2.2 Create Date
