6442889
  -OEChem-06042402212D

 79 82  0     1  0  0  0  0  0999 V2000
    9.7942   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282    1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0357   -0.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 20  1  1  1  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
 17  5  1  6  0  0  0
  5 31  1  0  0  0  0
 19  6  1  1  0  0  0
  6 30  1  0  0  0  0
 22  7  1  6  0  0  0
  7 63  1  0  0  0  0
 23  8  1  6  0  0  0
  8 64  1  0  0  0  0
 24  9  1  1  0  0  0
  9 65  1  0  0  0  0
 10 26  1  0  0  0  0
 10 68  1  0  0  0  0
 11 31  2  0  0  0  0
 12 34  1  0  0  0  0
 12 73  1  0  0  0  0
 13 41  1  0  0  0  0
 13 78  1  0  0  0  0
 14 43  1  0  0  0  0
 14 79  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 26  1  1  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  6  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 32  1  0  0  0  0
 27 56  1  0  0  0  0
 28 33  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 35  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 37  2  0  0  0  0
 36 72  1  0  0  0  0
 37 38  1  0  0  0  0
 37 74  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 75  1  0  0  0  0
 40 42  2  0  0  0  0
 40 76  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAAABQAAAGgAACAAADFSwmAMyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgZNiKCMRKicAElwBEPuYfA4PwOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R,4S,5R,6R)-6-ethoxy-5-hydroxy-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-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,4S,5R,6R)-6-ethoxy-5-hydroxy-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-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>S</I>,5<I>R</I>,6<I>R</I>)-6-ethoxy-5-hydroxy-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-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,4S,5R,6R)-6-ethoxy-5-hydroxy-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-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,4S,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-(4-hydroxyphenyl)-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,4S,5R,6R)-6-ethoxy-5-hydroxy-5-(4-hydroxyphenyl)-2-methylol-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/C29H36O14/c1-3-39-28-29(38,16-6-8-17(31)9-7-16)26(43-27-24(37)23(36)22(35)14(2)40-27)25(20(13-30)41-28)42-21(34)11-5-15-4-10-18(32)19(33)12-15/h4-12,14,20,22-28,30-33,35-38H,3,13H2,1-2H3/b11-5+/t14-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWWLEONCQWDBBP-SGHATVKGSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
608.21050582

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36O14

> <PUBCHEM_MOLECULAR_WEIGHT>
608.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C(C(C(C(O1)CO)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)C)O)O)O)(C4=CC=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(C4=CC=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
225

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
608.21050582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
15  1  5
20  1  5
18  26  5
21  27  8
21  28  8
25  29  6
27  32  8
28  33  8
16  3  6
32  34  8
33  34  8
38  39  8
38  40  8
39  41  8
40  42  8
41  43  8
42  43  8
17  5  6
19  6  5
22  7  6
23  8  6
24  9  5

$$$$
