10095770
  -OEChem-04292400112D

 57 60  0     1  0  0  0  0  0999 V2000
    5.1350   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431    0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    5.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7490    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7452    2.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892    1.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    2.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474    2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353    4.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098    5.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334    6.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2856    6.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 41  1  0  0  0  0
 12  4  1  6  0  0  0
  4 42  1  0  0  0  0
 13  5  1  6  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 23  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  1  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10095770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaENRqieWKl4BUPqYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-3-(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-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLYJXNTZVUEFJZ-DODNOZFWSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
460.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
460.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
14  16  5
17  18  8
17  19  8
18  22  8
19  20  8
15  2  5
20  21  8
21  22  8
21  23  8
23  24  8
24  25  8
26  28  8
26  29  8
28  30  8
29  31  8
11  3  5
30  32  8
31  32  8
12  4  6
13  5  6
7  20  8
7  25  8

$$$$
