5281771
  -OEChem-05302104262D

101105  0     1  0  0  0  0  0999 V2000
   10.3312   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    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
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  1  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
    9.4651   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1972   -4.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    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  1  0  0  0  0  0  0  0  0  0
   12.9292   -4.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9292   -3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953   -2.7500    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
   12.0632    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.0600    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
    9.4651    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -6.0600    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
    8.5991    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.9400    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
    4.2690   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 26  1  1  6  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 31  1  0  0  0  0
 22  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 28  1  0  0  0  0
 32  5  1  6  0  0  0
 25  6  1  1  0  0  0
  6 39  1  0  0  0  0
 24  7  1  6  0  0  0
  7 73  1  0  0  0  0
  8 32  1  0  0  0  0
  8 36  1  0  0  0  0
 27  9  1  1  0  0  0
  9 77  1  0  0  0  0
 29 10  1  1  0  0  0
 10 82  1  0  0  0  0
 30 11  1  6  0  0  0
 11 83  1  0  0  0  0
 33 12  1  1  0  0  0
 12 84  1  0  0  0  0
 34 13  1  6  0  0  0
 13 85  1  0  0  0  0
 35 14  1  1  0  0  0
 14 86  1  0  0  0  0
 15 38  1  0  0  0  0
 15 90  1  0  0  0  0
 16 40  2  0  0  0  0
 17 48  1  0  0  0  0
 17 97  1  0  0  0  0
 18 50  1  0  0  0  0
 18 99  1  0  0  0  0
 19 53  1  0  0  0  0
 19100  1  0  0  0  0
 20 55  1  0  0  0  0
 20101  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  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 28  1  1  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  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
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
 31 37  1  1  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 38  1  6  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 41  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
 42 44  2  0  0  0  0
 42 89  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 91  1  0  0  0  0
 45 48  1  0  0  0  0
 45 92  1  0  0  0  0
 46 49  2  0  0  0  0
 46 93  1  0  0  0  0
 47 51  2  0  0  0  0
 47 52  1  0  0  0  0
 48 50  2  0  0  0  0
 49 50  1  0  0  0  0
 49 94  1  0  0  0  0
 51 53  1  0  0  0  0
 51 95  1  0  0  0  0
 52 54  2  0  0  0  0
 52 96  1  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 54 98  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-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>)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2<I>R</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]oxymethyl]-4-[(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-3-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(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)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FSBUXLDOLNLABB-ISAKITKMSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
786.25824385

> <PUBCHEM_MOLECULAR_FORMULA>
C35H46O20

> <PUBCHEM_MOLECULAR_WEIGHT>
786.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)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]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
324

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
786.25824385

> <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>
1

> <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  5
26  1  6
29  10  5
30  11  6
33  12  5
34  13  6
35  14  5
23  28  5
31  37  5
36  38  6
22  4  6
43  45  8
43  46  8
45  48  8
46  49  8
47  51  8
47  52  8
48  50  8
49  50  8
32  5  6
51  53  8
52  54  8
53  55  8
54  55  8
25  6  5
24  7  6
27  9  5

$$$$
