11225342
  -OEChem-04282423492D

 52 56  0     1  0  0  0  0  0999 V2000
    5.1350   -1.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    4.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183    2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109    2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0052   -0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7866    2.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850    3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8074    3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    4.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3525    3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    5.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    5.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    5.1282    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
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
  3 42  1  0  0  0  0
 15  4  1  6  0  0  0
  4 43  1  0  0  0  0
 16  5  1  6  0  0  0
  5 44  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  1  0  0  0  0
  9 48  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 29  2  0  0  0  0
 12 33  1  0  0  0  0
 12 49  1  0  0  0  0
 13 30  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  1  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 28 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 47  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11225342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
808

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdNzKGNBqieyOlwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
6,14-dihydroxy-7-methoxy-13-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,14-dihydroxy-7-methoxy-13-[(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-2,9-dioxatetracyclo[6.6.2.0<SUP>4,16</SUP>.0<SUP>11,15</SUP>]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_NAME>
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-methoxy-7,13-bis(oxidanyl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,14-dihydroxy-7-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O13/c1-30-16-7(23)2-5-11-10-6(20(29)34-18(11)16)3-8(13(25)17(10)33-19(5)28)31-21-15(27)14(26)12(24)9(4-22)32-21/h2-3,9,12,14-15,21-27H,4H2,1H3/t9-,12-,14+,15-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBCVPHJIWIMGCN-OZJCBLQYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
478.07474062

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O13

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)OC5C(C(C(C(O5)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.07474062

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  5
18  2  5
20  25  8
20  26  8
21  22  8
21  23  8
21  24  8
22  26  8
22  29  8
23  27  8
23  28  8
24  25  8
27  30  8
27  32  8
28  31  8
14  3  5
31  33  8
32  33  8
15  4  6
16  5  6
7  24  8
7  30  8
8  28  8
8  29  8

$$$$
