3038513
  -OEChem-05092405422D

 61 63  0     1  0  0  0  0  0999 V2000
    8.5991   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4853    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 20  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
 15  4  1  6  0  0  0
  4 47  1  0  0  0  0
 16  5  1  1  0  0  0
  5 48  1  0  0  0  0
 18  6  1  1  0  0  0
  6 25  1  0  0  0  0
 17  7  1  6  0  0  0
  7 49  1  0  0  0  0
 21  8  1  1  0  0  0
  8 50  1  0  0  0  0
 22  9  1  6  0  0  0
  9 51  1  0  0  0  0
 23 10  1  1  0  0  0
 10 52  1  0  0  0  0
 11 28  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgdNzaENRqieWCl4BUPqYfI7CzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-methoxy-2-[(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-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DZRVGBRAMLSZDQ-HSMQXHTESA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
476.15299094

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O13

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.15299094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
23  10  5
14  19  5
20  2  6
25  26  8
25  27  8
26  29  8
27  28  8
28  30  8
29  30  8
15  4  6
16  5  5
18  6  5
17  7  6
21  8  5
22  9  6

$$$$