5281544
  -OEChem-04252402502D

 70 72  0     1  0  0  0  0  0999 V2000
    5.1350   -2.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999    2.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1095    3.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.2392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8543    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4971    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4819    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1247    3.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7979    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7827    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    0.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    2.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326    2.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423    1.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912    1.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6940    1.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445    3.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5858    4.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3215    2.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2134    5.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
 20  2  1  6  0  0  0
 14  3  1  1  0  0  0
  3 48  1  0  0  0  0
 15  4  1  6  0  0  0
  4 49  1  0  0  0  0
 16  5  1  6  0  0  0
  5 50  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 28  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 36  1  0  0  0  0
 12 69  1  0  0  0  0
 13 38  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  1  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAABAAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiMgZNjKCMRKicAElwBEPuIfI5rwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>S</I>,5<I>E</I>,6<I>S</I>)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(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-4<I>H</I>-pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4S,5E,6S)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RFWGABANNQMHMZ-ZCHJGGQASA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
540.18429107

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32O13

> <PUBCHEM_MOLECULAR_WEIGHT>
540.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.18429107

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
17  19  5
18  2  5
20  2  6
21  24  5
14  3  5
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
15  4  6
16  5  6

$$$$