162343330
  -OEChem-04292400072D

100104  0     1  0  0  0  0  0999 V2000
    9.3158    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250    4.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4427    5.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -4.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6183    3.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    4.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2562    6.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    7.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4208    5.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2006    2.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    0.2799    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8158    1.4824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6466   -0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440    6.1546    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.8385    6.2592    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.4372    5.2411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.1350   -6.2200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0010   -5.7200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6238    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
162343330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aIEAAAAAAAABQAAAGgAACAAADRSwmAMyDoAABgCAAiBCAAACCAAgIAAAiAAGiIgdNyKEMRqieCKlwBUPqAfA4PwOoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[[5-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[[5-[3,5-dimethoxy-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-4-(hydroxymethyl)-3-oxolanyl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[[5-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[4-[[5-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-[4-[[4-(hydroxymethyl)-5-[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-dimethoxy-phenyl]oxolan-3-yl]methyl]-2,6-dimethoxy-phenoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[[5-[3,5-dimethoxy-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-phenyl]-4-methylol-tetrahydrofuran-3-yl]methyl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H48O18/c1-44-18-6-14(7-19(45-2)31(18)51-33-28(42)26(40)24(38)22(11-36)49-33)5-16-13-48-30(17(16)10-35)15-8-20(46-3)32(21(9-15)47-4)52-34-29(43)27(41)25(39)23(12-37)50-34/h6-9,16-17,22-30,33-43H,5,10-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JJHDIHQKWJEDDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
744.28406468

> <PUBCHEM_MOLECULAR_FORMULA>
C34H48O18

> <PUBCHEM_MOLECULAR_WEIGHT>
744.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC3COC(C3CO)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CC3COC(C3CO)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
265

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
744.28406468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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>
32  10  3
34  11  3
35  12  3
37  13  3
40  14  3
19  24  3
20  23  3
21  25  3
25  27  8
25  28  8
26  29  8
26  30  8
27  39  8
28  38  8
29  46  8
30  45  8
36  47  3
38  42  8
39  42  8
33  4  3
43  48  3
44  45  8
44  46  8
41  6  3
31  9  3

$$$$
