134163383
  -OEChem-10092309252D

 92 96  0     1  0  0  0  0  0999 V2000
    6.0010   -0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2629    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629   -1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629    2.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2629    3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    0.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793   -0.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629    0.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6793    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.5101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2629    0.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7629   -0.3761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7629    1.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7629   -0.3761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7629    1.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2629    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2629   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7629    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2418   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446   -0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4040   -0.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    3.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5729    1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829    1.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1429   -0.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1429    1.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7880   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7880   -1.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729   -0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829    2.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    3.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
 22  2  1  1  0  0  0
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 24  3  1  6  0  0  0
 28  3  1  1  0  0  0
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 30  6  1  6  0  0  0
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 31  8  1  1  0  0  0
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 33  9  1  6  0  0  0
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 20 23  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
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 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
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 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
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 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 75  1  0  0  0  0
 39 41  1  0  0  0  0
 39 76  1  0  0  0  0
 40 42  1  0  0  0  0
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 41 44  1  1  0  0  0
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 43 47  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  1  0  0  0  0
 46 48  1  0  0  0  0
 46 86  1  0  0  0  0
 47 49  2  0  0  0  0
 47 87  1  0  0  0  0
 49 88  1  0  0  0  0
 50 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134163383

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0SIEAAAAAAEABAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgdNjKEMRqieCKlwBEPuYfI7PzOoAABAAAAQABAAAIAAACAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aS,6R,7S,7aR)-6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,6R,7S,7aR)-6-[(E)-3-[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-oxoprop-2-enoxy]-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>a</I><I>S</I>,6<I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>)-6-[(<I>E</I>)-3-[3-methoxy-4-[(2<I>S</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]oxyphenyl]prop-2-enoyl]oxy-7-methyl-1-[(2<I>S</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]oxy-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,4aS,6R,7S,7aR)-6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aS,6R,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-phenyl]prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,6R,7S,7aR)-6-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acryloyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42O18/c1-12-17(8-14-15(29(42)43)11-45-30(22(12)14)50-32-28(41)26(39)24(37)20(10-34)49-32)46-21(35)6-4-13-3-5-16(18(7-13)44-2)47-31-27(40)25(38)23(36)19(9-33)48-31/h3-7,11-12,14,17,19-20,22-28,30-34,36-41H,8-10H2,1-2H3,(H,42,43)/b6-4+/t12-,14-,17-,19-,20-,22+,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QTZXVESWHBGRDB-MVJNWRHRSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
714.23711449

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42O18

> <PUBCHEM_MOLECULAR_WEIGHT>
714.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H](C[C@H]2[C@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
281

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
714.23711449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <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>
42  13  5
38  14  5
39  15  6
40  16  6
19  51  5
22  2  5
20  52  6
21  26  5
24  3  6
28  3  5
32  35  5
41  44  5
43  46  8
43  47  8
45  48  8
45  49  8
46  48  8
47  49  8
30  6  6
31  8  5
33  9  6

$$$$
