125181913
  -OEChem-04282423172D

 99103  0     1  0  0  0  0  0999 V2000
    7.7331   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -6.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -6.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2700   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5380   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  1  0  0  0
 23  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 19  3  1  1  0  0  0
 28  3  1  6  0  0  0
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  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
 20  6  1  6  0  0  0
  6 74  1  0  0  0  0
 21  7  1  6  0  0  0
  7 75  1  0  0  0  0
 25  8  1  6  0  0  0
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 26  9  1  6  0  0  0
  9 80  1  0  0  0  0
 30 10  1  1  0  0  0
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 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 24 34  1  6  0  0  0
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 28 29  1  0  0  0  0
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 45 47  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 97  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125181913

> <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,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3R,4S,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]-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>,4<I>S</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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R,4S,5R,6R)-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-3,5-bis(oxidanyl)oxan-2-yl]methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,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-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H46O18/c1-15-24(40)26(42)28(44)34(49-15)52-31-16(2)50-35(29(45)27(31)43)53-32-25(41)22(14-48-23(39)10-6-18-5-9-20(37)21(38)13-18)51-33(30(32)46)47-12-11-17-3-7-19(36)8-4-17/h3-10,13,15-16,22,24-38,40-46H,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>
ZFHXYODOBLFJFA-OJTSUPNQSA-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(C3O)OCCC4=CC=C(C=C4)O)COC(=O)C=CC5=CC(=C(C=C5)O)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]3O)OCCC4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  5
23  1  5
30  10  5
29  11  5
31  12  5
32  13  6
24  34  6
27  35  5
19  3  5
28  3  6
33  36  5
40  42  8
40  43  8
42  44  8
43  45  8
44  47  8
45  47  8
48  49  8
48  50  8
49  51  8
50  52  8
51  53  8
52  53  8
20  6  6
21  7  6
25  8  6
26  9  6

$$$$
