73603980
  -OEChem-04232402582D

 71 75  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
    9.5064    4.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3762    0.0000 C   0  0  1  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  2  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  1  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
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    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
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    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
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    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
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   11.8023    6.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
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 21  2  1  6  0  0  0
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 16  4  1  6  0  0  0
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 17  5  1  1  0  0  0
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 19  6  1  1  0  0  0
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 18  7  1  6  0  0  0
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 22  8  1  1  0  0  0
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 23  9  1  6  0  0  0
  9 59  1  0  0  0  0
 24 10  1  1  0  0  0
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 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
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 41 70  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
73603980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
932

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuYfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O14/c1-36-17-5-2-11(6-15(17)28)14-8-37-18-7-12(3-4-13(18)20(14)30)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,19,21-29,31-35H,9-10H2,1H3/t16-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJFILKCKDPSIPS-FGXGINFVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
578.16355563

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O14

> <PUBCHEM_MOLECULAR_WEIGHT>
578.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=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)O

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

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.16355563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
24  10  5
11  29  8
11  34  8
15  20  5
21  2  6
26  27  8
26  28  8
27  29  8
28  31  8
29  30  8
30  31  8
30  32  8
32  33  8
33  34  8
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
16  4  6
17  5  5
19  6  5
18  7  6
22  8  5
23  9  6

$$$$
