5481665
  -OEChem-08062201362D

 97102  0     1  0  0  0  0  0999 V2000
   10.4037   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8056   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    4.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8678    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4037   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2697   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1357   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1357   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6716   -4.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6716   -3.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8056   -4.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2697    0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9396   -4.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5376   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -3.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2678    1.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037    1.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357    1.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4075    2.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1396    2.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0736   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    3.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4037    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4037    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6727   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    0.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    1.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    3.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    3.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974    0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    4.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559   -0.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5797    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
 27  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
 23  4  1  6  0  0  0
  4 76  1  0  0  0  0
 29  5  1  1  0  0  0
  5 40  1  0  0  0  0
 24  6  1  1  0  0  0
  6 77  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
 25  8  1  6  0  0  0
  8 78  1  0  0  0  0
 26  9  1  6  0  0  0
  9 79  1  0  0  0  0
 28 10  1  6  0  0  0
 10 80  1  0  0  0  0
 30 11  1  1  0  0  0
 11 83  1  0  0  0  0
 37 12  1  1  0  0  0
 12 41  1  0  0  0  0
 33 13  1  1  0  0  0
 13 84  1  0  0  0  0
 34 14  1  6  0  0  0
 14 85  1  0  0  0  0
 35 15  1  6  0  0  0
 15 86  1  0  0  0  0
 16 39  1  0  0  0  0
 16 89  1  0  0  0  0
 17 42  1  0  0  0  0
 17 45  1  0  0  0  0
 18 43  2  0  0  0  0
 19 48  1  0  0  0  0
 19 92  1  0  0  0  0
 20 52  1  0  0  0  0
 20 55  1  0  0  0  0
 21 54  1  0  0  0  0
 21 94  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  1  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 38  1  6  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 68  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  1  0  0  0  0
 35 70  1  0  0  0  0
 36 39  1  1  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  2  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 48  2  0  0  0  0
 45 46  2  0  0  0  0
 46 87  1  0  0  0  0
 47 48  1  0  0  0  0
 47 88  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 90  1  0  0  0  0
 51 53  2  0  0  0  0
 51 91  1  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
 53 93  1  0  0  0  0
 55 95  1  0  0  0  0
 55 96  1  0  0  0  0
 55 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5481665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxy-3-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]oxy-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-[[(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]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]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-2-(3-methoxy-4-oxidanyl-phenyl)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-14(37)6-12(51-33-28(46)25(43)21(39)17(8-35)53-33)7-16(19)52-30(31)11-3-4-13(36)15(5-11)48-2/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLDJCNQOIAEWHD-OBQKRMBVSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
786.22185834

> <PUBCHEM_MOLECULAR_FORMULA>
C34H42O21

> <PUBCHEM_MOLECULAR_WEIGHT>
786.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
334

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.22185834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <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>
29

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
28  10  6
30  11  5
37  12  5
33  13  5
34  14  6
35  15  6
17  42  8
17  45  8
27  2  5
22  31  5
32  38  6
36  39  5
23  4  6
40  42  8
40  43  8
41  46  8
41  47  8
43  44  8
44  45  8
44  48  8
45  46  8
47  48  8
49  50  8
49  51  8
29  5  5
50  52  8
51  53  8
52  54  8
53  54  8
24  6  5
25  8  6
26  9  6

$$$$
