21676305
  -OEChem-04232402462D

 93 98  0     1  0  0  0  0  0999 V2000
   10.3312   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    2.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    5.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -3.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -4.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -4.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -4.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -5.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -5.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    4.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    4.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    3.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    6.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
 26  1  1  1  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
 32  4  1  6  0  0  0
 22  5  1  1  0  0  0
  5 71  1  0  0  0  0
 25  6  1  1  0  0  0
  6 39  1  0  0  0  0
 23  7  1  6  0  0  0
  7 74  1  0  0  0  0
  8 32  1  0  0  0  0
  8 36  1  0  0  0  0
 27  9  1  6  0  0  0
  9 75  1  0  0  0  0
 28 10  1  1  0  0  0
 10 76  1  0  0  0  0
 29 11  1  6  0  0  0
 11 77  1  0  0  0  0
 33 12  1  1  0  0  0
 12 81  1  0  0  0  0
 34 13  1  1  0  0  0
 13 82  1  0  0  0  0
 35 14  1  6  0  0  0
 14 83  1  0  0  0  0
 15 37  1  0  0  0  0
 15 84  1  0  0  0  0
 16 40  1  0  0  0  0
 16 44  1  0  0  0  0
 17 41  2  0  0  0  0
 18 45  1  0  0  0  0
 18 91  1  0  0  0  0
 19 50  1  0  0  0  0
 19 92  1  0  0  0  0
 20 53  1  0  0  0  0
 20 93  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 31  1  1  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  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 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 37  1  1  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 36 38  1  1  0  0  0
 36 70  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 47  2  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 85  1  0  0  0  0
 47 51  1  0  0  0  0
 47 86  1  0  0  0  0
 48 52  2  0  0  0  0
 48 87  1  0  0  0  0
 49 50  2  0  0  0  0
 49 88  1  0  0  0  0
 51 53  2  0  0  0  0
 51 89  1  0  0  0  0
 52 53  1  0  0  0  0
 52 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21676305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-3-[(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]oxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNLOLXSJMINBIS-CFRIXVKNSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
756.21129366

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O20

> <PUBCHEM_MOLECULAR_WEIGHT>
756.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
324

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
756.21129366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
21  1  6
26  1  5
28  10  5
29  11  6
33  12  5
34  13  5
35  14  6
16  40  8
16  44  8
24  31  5
30  37  5
36  38  5
39  40  8
39  41  8
32  4  6
41  42  8
42  44  8
42  45  8
43  47  8
43  48  8
44  46  8
45  49  8
46  50  8
47  51  8
48  52  8
49  50  8
22  5  5
51  53  8
52  53  8
25  6  5
23  7  6
27  9  6

$$$$
