101137753
  -OEChem-04282423222D

 98102  0     1  0  0  0  0  0999 V2000
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263   -5.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -6.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7942   -5.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 22  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 18  3  1  6  0  0  0
 27  3  1  1  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  1  0  0  0  0
  5 32  1  0  0  0  0
 19  6  1  1  0  0  0
  6 73  1  0  0  0  0
 21  7  1  1  0  0  0
  7 74  1  0  0  0  0
 24  8  1  6  0  0  0
  8 37  1  0  0  0  0
 25  9  1  6  0  0  0
  9 75  1  0  0  0  0
 28 10  1  1  0  0  0
 10 36  1  0  0  0  0
 29 11  1  6  0  0  0
 11 79  1  0  0  0  0
 30 12  1  6  0  0  0
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 31 13  1  1  0  0  0
 13 81  1  0  0  0  0
 14 34  1  0  0  0  0
 14 84  1  0  0  0  0
 15 37  2  0  0  0  0
 16 47  1  0  0  0  0
 16 97  1  0  0  0  0
 17 52  1  0  0  0  0
 17 98  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 33  1  1  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 26 34  1  1  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 35  1  6  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 38  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 41  2  0  0  0  0
 39 87  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
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 42 45  1  0  0  0  0
 42 89  1  0  0  0  0
 43 46  2  0  0  0  0
 43 90  1  0  0  0  0
 44 48  2  0  0  0  0
 44 49  1  0  0  0  0
 45 47  2  0  0  0  0
 45 91  1  0  0  0  0
 46 47  1  0  0  0  0
 46 92  1  0  0  0  0
 48 50  1  0  0  0  0
 48 93  1  0  0  0  0
 49 51  2  0  0  0  0
 49 94  1  0  0  0  0
 50 52  2  0  0  0  0
 50 95  1  0  0  0  0
 51 52  1  0  0  0  0
 51 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101137753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGCMgZNiKCMRKicAAlwBEPuYfA4KwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(4-hydroxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-4-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-6-methyl-5-[(2<I>S</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]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (<I>Z</I>)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5R,6S)-6-methyl-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-(4-hydroxyphenyl)acrylic acid [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-methylol-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7-/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNUMFJHHCJMAHD-ZJMCPLFTSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
738.27349999

> <PUBCHEM_MOLECULAR_FORMULA>
C35H46O17

> <PUBCHEM_MOLECULAR_WEIGHT>
738.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC(=O)C=CC4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C\C4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
264

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
738.27349999

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
22  1  6
28  10  5
29  11  6
30  12  6
31  13  5
23  33  5
26  34  5
18  3  6
27  3  5
32  35  6
40  42  8
40  43  8
42  45  8
43  46  8
44  48  8
44  49  8
45  47  8
46  47  8
48  50  8
49  51  8
50  52  8
51  52  8
19  6  5
21  7  5
24  8  6
25  9  6

$$$$
