124016
  -OEChem-10112121052D

 98105  0     1  0  0  0  0  0999 V2000
    8.0340   -3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900    1.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091    0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -1.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599    2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3428   -4.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897   -5.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -5.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464   -2.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    3.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1823   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0503    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067    5.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0426    4.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -1.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0599   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3911   -2.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3607   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    1.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9260    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8199    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1207   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4503   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5230    2.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4002   -5.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   -6.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822   -3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9083    4.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3206    2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5369   -2.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
 22  3  1  6  0  0  0
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 27  4  1  1  0  0  0
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 62 64  1  0  0  0  0
 63 64  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aMGDAAAAAACRVAAAGgAACAAADRSgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzKGNRqCeSGlwBULuYfK7PzOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>)-2-(3,4-dihydroxyphenyl)-8-[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2<I>H</I>-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2<I>H</I>-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-2-[3,4-bis(oxidanyl)phenyl]-8-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-3,4-dihydro-2H-chromen-4-yl]-5,7-bis(oxidanyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3-galloyloxy-5,7-dihydroxy-chroman-4-yl]-5,7-dihydroxy-chroman-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KTLUHRSHFRODPS-RIQPQZJCSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
882.16434347

> <PUBCHEM_MOLECULAR_FORMULA>
C44H34O20

> <PUBCHEM_MOLECULAR_WEIGHT>
882.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

> <PUBCHEM_CACTVS_TPSA>
354

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
882.16434347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
986

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  65  6
23  26  8
23  32  8
24  33  6
25  31  8
25  34  8
26  28  8
28  35  8
29  37  5
22  3  6
31  38  8
32  36  8
33  40  8
33  41  8
34  39  8
35  36  8
37  44  8
37  45  8
38  42  8
39  42  8
27  4  5
40  46  8
41  47  8
44  51  8
45  52  8
46  49  8
47  49  8
50  55  8
50  56  8
51  53  8
52  53  8
54  57  8
54  58  8
55  60  8
56  59  8
57  63  8
58  62  8
59  61  8
60  61  8
62  64  8
63  64  8

$$$$
