5317697
  -OEChem-04292400342D

 92 97  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840    0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5710    2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9105   -1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9673    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9557    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8671    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6992    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907    5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7878   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5917    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6797   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5877   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327    3.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6106    5.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0002    5.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3708    5.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1287    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6701   -1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223   -0.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961   -1.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 25  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
 23  4  1  1  0  0  0
  4 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 36  1  0  0  0  0
 21  6  1  6  0  0  0
  6 74  1  0  0  0  0
 22  7  1  6  0  0  0
  7 75  1  0  0  0  0
 26  8  1  6  0  0  0
  8 76  1  0  0  0  0
 27  9  1  1  0  0  0
  9 77  1  0  0  0  0
 28 10  1  6  0  0  0
 10 78  1  0  0  0  0
 31 11  1  1  0  0  0
 11 79  1  0  0  0  0
 36 12  1  6  0  0  0
 12 38  1  0  0  0  0
 32 13  1  6  0  0  0
 13 80  1  0  0  0  0
 34 14  1  1  0  0  0
 14 81  1  0  0  0  0
 15 35  1  0  0  0  0
 15 82  1  0  0  0  0
 16 37  1  0  0  0  0
 16 83  1  0  0  0  0
 17 43  2  0  0  0  0
 18 46  2  0  0  0  0
 19 49  1  0  0  0  0
 19 92  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 35  1  1  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  6  0  0  0
 29 62  1  0  0  0  0
 30 37  1  1  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 40 84  1  0  0  0  0
 41 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 44  2  0  0  0  0
 42 48  1  0  0  0  0
 43 45  1  0  0  0  0
 44 85  1  0  0  0  0
 45 47  2  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 47 50  1  0  0  0  0
 48 86  1  0  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 50 89  1  0  0  0  0
 51 52  1  0  0  0  0
 51 90  1  0  0  0  0
 52 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNECAAAAAADBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNjaGNRqieWCl4BEPuYfL6PyOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-8-hydroxy-3-methyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-8-hydroxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(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]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-8-oxidanyl-anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-8-hydroxy-3-methyl-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3/t15-,16-,17-,21-,22-,23-,25+,26+,27-,28-,29-,30+,31-,32-,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SOWISUOFXLRAML-VULFOYAMSA-N

> <PUBCHEM_XLOGP3_AA>
-2.5

> <PUBCHEM_EXACT_MASS>
740.21637904

> <PUBCHEM_MOLECULAR_FORMULA>
C33H40O19

> <PUBCHEM_MOLECULAR_WEIGHT>
740.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O

> <PUBCHEM_CACTVS_TPSA>
312

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
740.21637904

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
20  1  5
25  1  5
28  10  6
31  11  5
36  12  6
32  13  6
34  14  5
24  35  5
29  33  6
30  37  5
38  39  8
38  40  8
39  41  8
23  4  5
40  42  8
41  44  8
42  44  8
45  47  8
45  49  8
47  50  8
49  51  8
50  52  8
51  52  8
21  6  6
22  7  6
26  8  6
27  9  5

$$$$
