10350139
  -OEChem-06252205522D

 99103  0     1  0  0  0  0  0999 V2000
   10.3312   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0632   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -2.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9292   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   -5.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953   -6.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9292   -5.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 23  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 19  3  1  6  0  0  0
 28  3  1  1  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
 20  6  1  1  0  0  0
  6 74  1  0  0  0  0
 22  7  1  1  0  0  0
  7 75  1  0  0  0  0
 25  8  1  6  0  0  0
  8 38  1  0  0  0  0
 26  9  1  6  0  0  0
  9 76  1  0  0  0  0
 29 10  1  1  0  0  0
 10 37  1  0  0  0  0
 30 11  1  6  0  0  0
 11 80  1  0  0  0  0
 31 12  1  6  0  0  0
 12 81  1  0  0  0  0
 32 13  1  1  0  0  0
 13 82  1  0  0  0  0
 14 35  1  0  0  0  0
 14 85  1  0  0  0  0
 15 38  2  0  0  0  0
 16 48  1  0  0  0  0
 16 97  1  0  0  0  0
 17 51  1  0  0  0  0
 17 98  1  0  0  0  0
 18 53  1  0  0  0  0
 18 99  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 34  1  1  0  0  0
 24 59  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  1  0  0  0  0
 26 61  1  0  0  0  0
 27 35  1  1  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  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 33  1  0  0  0  0
 32 67  1  0  0  0  0
 33 36  1  6  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 37 39  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 40 42  2  0  0  0  0
 40 88  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 89  1  0  0  0  0
 43 46  1  0  0  0  0
 43 90  1  0  0  0  0
 44 47  2  0  0  0  0
 44 91  1  0  0  0  0
 45 49  2  0  0  0  0
 45 50  1  0  0  0  0
 46 48  2  0  0  0  0
 46 92  1  0  0  0  0
 47 48  1  0  0  0  0
 47 93  1  0  0  0  0
 49 51  1  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 53  2  0  0  0  0
 52 53  1  0  0  0  0
 52 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10350139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-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>E</I>)-3-(3,4-dihydroxyphenyl)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] (E)-3-(3,4-dihydroxyphenyl)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] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)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/C35H46O18/c1-15-24(41)25(42)27(44)34(48-15)52-30-16(2)49-35(28(45)26(30)43)53-32-29(46)33(47-12-11-17-3-7-19(37)8-4-17)50-22(14-36)31(32)51-23(40)10-6-18-5-9-20(38)21(39)13-18/h3-10,13,15-16,22,24-39,41-46H,11-12,14H2,1-2H3/b10-6+/t15-,16-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQXKPAMOLXJEEU-FVCUGLHDSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
754.26841461

> <PUBCHEM_MOLECULAR_FORMULA>
C35H46O18

> <PUBCHEM_MOLECULAR_WEIGHT>
754.7

> <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)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)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
284

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
754.26841461

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
32

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
23  1  6
29  10  5
30  11  6
31  12  6
32  13  5
24  34  5
27  35  5
19  3  6
28  3  5
33  36  6
41  43  8
41  44  8
43  46  8
44  47  8
45  49  8
45  50  8
46  48  8
47  48  8
49  51  8
50  52  8
51  53  8
52  53  8
20  6  5
22  7  5
25  8  6
26  9  6

$$$$
