101925488
  -OEChem-03292509232D

 93 98  0     1  0  0  0  0  0999 V2000
   10.3312   -1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5222   -3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7822   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0912   -2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972   -5.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950    2.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4530    5.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8312   -4.1501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -2.6112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1402   -3.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -0.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8312   -4.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   -5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5551    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    4.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    4.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836   -2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5786   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247   -4.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960   -4.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206   -5.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191   -5.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2430   -4.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2201   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -0.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972   -6.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    4.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    3.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173    6.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2813    2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    3.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0413    2.8888    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 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
 31  4  1  6  0  0  0
 22  5  1  1  0  0  0
  5 72  1  0  0  0  0
 28  6  1  1  0  0  0
  6 38  1  0  0  0  0
 23  7  1  6  0  0  0
  7 73  1  0  0  0  0
  8 31  1  0  0  0  0
  8 36  1  0  0  0  0
 25  9  1  6  0  0  0
  9 74  1  0  0  0  0
 27 10  1  6  0  0  0
 10 75  1  0  0  0  0
 11 32  1  0  0  0  0
 11 80  1  0  0  0  0
 33 12  1  1  0  0  0
 12 79  1  0  0  0  0
 34 13  1  1  0  0  0
 13 81  1  0  0  0  0
 35 14  1  6  0  0  0
 14 82  1  0  0  0  0
 15 39  1  0  0  0  0
 15 43  1  0  0  0  0
 16 40  2  0  0  0  0
 17 44  1  0  0  0  0
 17 88  1  0  0  0  0
 18 49  1  0  0  0  0
 18 89  1  0  0  0  0
 19 50  1  0  0  0  0
 19 53  1  0  0  0  0
 20 52  1  0  0  0  0
 20 90  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  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 30  1  1  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  1  0  0  0  0
 34 69  1  0  0  0  0
 35 36  1  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  1  0  0  0
 36 71  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 43 45  2  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 83  1  0  0  0  0
 46 50  1  0  0  0  0
 46 84  1  0  0  0  0
 47 51  2  0  0  0  0
 47 85  1  0  0  0  0
 48 49  2  0  0  0  0
 48 86  1  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
 51 87  1  0  0  0  0
 53 91  1  0  0  0  0
 53 92  1  0  0  0  0
 53 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101925488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aIECAAAAAACBQAAAGgAACAAADFSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-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-hydroxy-3-methoxy-phenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxy]-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-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>)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-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-hydroxy-3-methoxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-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-(3-methoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-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-hydroxy-3-methoxy-phenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,28+,29-,30+,31-,32-,33+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMRLHOSTHAEDEL-GYJUOMRLSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
756.21129366

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O20

> <PUBCHEM_MOLECULAR_WEIGHT>
756.7

> <PUBCHEM_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)OC)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O

> <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)OC)OC6C(C(CO6)(CO)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)OC)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
313

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
756.21129366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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
27  10  6
33  12  5
34  13  5
35  14  6
15  39  8
15  43  8
24  30  5
36  37  5
38  39  8
38  40  8
31  4  6
40  41  8
41  43  8
41  44  8
42  46  8
42  47  8
43  45  8
44  48  8
45  49  8
46  50  8
47  51  8
48  49  8
22  5  5
50  52  8
51  52  8
28  6  5
23  7  6
25  9  6

$$$$
