133568309
  -OEChem-06252205322D

101105  0     1  0  0  0  0  0999 V2000
    8.5420   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5420   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8100    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3459    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5420   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6760   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6760   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4080   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4080   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4080   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4080   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2741   -4.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8100    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1401   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9440    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9440    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0779    3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2119    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2119    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0061   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -4.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0061    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2741    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2119    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6167   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5420   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5410    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7507    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300   -3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -5.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4091    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6200   -2.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
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 19100  1  0  0  0  0
 20 55  1  0  0  0  0
 20101  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
133568309

> <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>
[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (<I>Z</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
CBVKMAVNTVJDHT-DAXSKMNVSA-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)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C\C5=CC(=C(C=C5)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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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  3
26  1  3
28  10  3
30  11  3
33  12  3
34  13  3
35  14  3
23  29  3
31  37  3
36  39  3
22  4  3
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  3
51  53  8
52  54  8
53  55  8
54  55  8
25  6  3
24  7  3
27  9  3

$$$$
