11968790
  -OEChem-06252205262D

 91 94  0     1  0  0  0  0  0999 V2000
   11.9292   -0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1893    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234   -0.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4613    1.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6541    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9446    2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3604    4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.4340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2383    0.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4292    1.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6202    0.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632   -1.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0632   -2.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -3.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8803   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -1.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6692    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972    1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5562    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5072    3.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2504    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7152    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2015    3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6662    4.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4094    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8957    2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8768    1.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1818    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5892   -1.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3689   -1.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495    0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5829    0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    2.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131   -0.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716    1.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8090    1.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0954    3.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1215    2.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2544    4.7935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7951    5.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4893    4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0872    2.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4853    2.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7041    3.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -0.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -4.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -5.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
 19  2  1  6  0  0  0
 23  2  1  6  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
 20  4  1  6  0  0  0
  4 31  1  0  0  0  0
 21  5  1  1  0  0  0
  5 64  1  0  0  0  0
 24  6  1  6  0  0  0
  6 67  1  0  0  0  0
 25  7  1  1  0  0  0
  7 68  1  0  0  0  0
  8 26  1  0  0  0  0
  8 69  1  0  0  0  0
 27  9  1  6  0  0  0
  9 70  1  0  0  0  0
 10 29  1  0  0  0  0
 10 71  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 12 31  2  0  0  0  0
 13 33  2  0  0  0  0
 14 41  1  0  0  0  0
 14 49  1  0  0  0  0
 15 43  1  0  0  0  0
 15 81  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 47  1  0  0  0  0
 17 51  1  0  0  0  0
 18 48  1  0  0  0  0
 18 85  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  1  6  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  1  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 72  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  0  0  0  0
 35 37  2  0  0  0  0
 35 74  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 75  1  0  0  0  0
 38 41  1  0  0  0  0
 38 76  1  0  0  0  0
 39 42  2  0  0  0  0
 39 77  1  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 78  1  0  0  0  0
 44 47  1  0  0  0  0
 44 79  1  0  0  0  0
 45 46  2  0  0  0  0
 45 80  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  2  0  0  0  0
 49 82  1  0  0  0  0
 49 83  1  0  0  0  0
 49 84  1  0  0  0  0
 50 86  1  0  0  0  0
 50 87  1  0  0  0  0
 50 88  1  0  0  0  0
 51 89  1  0  0  0  0
 51 90  1  0  0  0  0
 51 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11968790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgdNyKGMRqicCMlwBUPuYfA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxoprop-2-enoxy]methyl]-2-oxanyl]oxy]-3-oxolanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(<I>E</I>)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-[[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCMNMSBSJUUDKQ-CHQRVIDVSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
724.22146442

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O18

> <PUBCHEM_MOLECULAR_WEIGHT>
724.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
270

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
724.22146442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  2  6
23  2  6
22  29  6
28  30  5
36  38  8
36  39  8
38  41  8
39  42  8
20  4  6
40  44  8
40  45  8
41  43  8
42  43  8
44  47  8
45  46  8
46  48  8
47  48  8
21  5  5
24  6  6
25  7  5
27  9  6

$$$$
