44257224
  -OEChem-04232402512D

 70 74  0     1  0  0  0  0  0999 V2000
    8.5991   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0871    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    1.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423    5.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -4.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -4.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.3762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -3.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.8762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2312   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1025    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1103    6.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -5.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705   -1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    2.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    4.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407    4.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4182    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6484    6.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8023    6.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 20  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
 15  4  1  6  0  0  0
  4 54  1  0  0  0  0
 16  5  1  1  0  0  0
  5 55  1  0  0  0  0
 18  6  1  1  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 56  1  0  0  0  0
  8 21  1  0  0  0  0
  8 57  1  0  0  0  0
 22  9  1  6  0  0  0
  9 58  1  0  0  0  0
 23 10  1  1  0  0  0
 10 59  1  0  0  0  0
 11 28  1  0  0  0  0
 11 33  1  0  0  0  0
 12 31  2  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  2  0  0  0  0
 27 61  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 39  2  0  0  0  0
 37 66  1  0  0  0  0
 38 39  1  0  0  0  0
 38 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaENRqieWCl4BUPqYfI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-7-[[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxyphenyl)-7-[(2<I>S</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxy-6-[[(2<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-tris(oxidanyl)-6-[[(2S,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKLQOTMQENGJJX-MDTXFADZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
562.16864101

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O13

> <PUBCHEM_MOLECULAR_WEIGHT>
562.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@H]5C([C@H]([C@@H](CO5)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.16864101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
23  10  5
11  28  8
11  33  8
14  19  3
20  2  6
25  26  8
25  27  8
26  28  8
27  30  8
28  29  8
29  30  8
29  31  8
31  32  8
32  33  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
15  4  6
16  5  5
18  6  5
17  7  3
21  8  3
22  9  6

$$$$
