439177
  -OEChem-05302104222D

 87 90  0     1  0  0  0  0  0999 V2000
    7.7331   -1.0000    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
    9.4651   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    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   -2.0000    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
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    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
    6.0010   -4.0000    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
    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
   12.0632   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.0000    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
    6.8671    0.5000    0.0000 C   0  0  2  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
    7.7331    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  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
    5.1350    2.5000    0.0000 C   0  0  1  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
    5.1350    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    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
    5.1350   -2.5000    0.0000 C   0  0  1  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
    9.4651   -4.0000    0.0000 C   0  0  2  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
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 C   0  0  0  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
    6.3301    0.1900    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
    7.1962    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1077    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
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.8100    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
    6.5380    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1900    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
    8.9282   -4.3100    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
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    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
    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
    4.2690    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3100    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
    6.5380   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -5.3100    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
   12.6002   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.3100    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
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
 22  2  1  1  0  0  0
 28  2  1  6  0  0  0
 26  3  1  1  0  0  0
 27  3  1  6  0  0  0
  4 28  1  0  0  0  0
  4 35  1  0  0  0  0
  5 29  1  0  0  0  0
 37  5  1  6  0  0  0
 24  6  1  6  0  0  0
  6 68  1  0  0  0  0
  7 32  1  0  0  0  0
  7 39  1  0  0  0  0
 25  8  1  1  0  0  0
  8 69  1  0  0  0  0
  9 37  1  0  0  0  0
  9 42  1  0  0  0  0
 30 10  1  1  0  0  0
 10 74  1  0  0  0  0
 31 11  1  6  0  0  0
 11 75  1  0  0  0  0
 33 12  1  1  0  0  0
 12 78  1  0  0  0  0
 34 13  1  6  0  0  0
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 36 14  1  6  0  0  0
 14 80  1  0  0  0  0
 38 15  1  6  0  0  0
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 39 16  1  6  0  0  0
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 40 17  1  1  0  0  0
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 19 43  1  0  0  0  0
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 20 44  1  0  0  0  0
 20 86  1  0  0  0  0
 21 45  1  0  0  0  0
 21 87  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  1  6  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 36  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
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 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 44  1  1  0  0  0
 35 60  1  0  0  0  0
 36 39  1  0  0  0  0
 36 61  1  0  0  0  0
 37 38  1  0  0  0  0
 37 62  1  0  0  0  0
 38 40  1  0  0  0  0
 38 63  1  0  0  0  0
 39 64  1  0  0  0  0
 40 41  1  0  0  0  0
 40 65  1  0  0  0  0
 41 42  1  0  0  0  0
 41 66  1  0  0  0  0
 42 45  1  1  0  0  0
 42 67  1  0  0  0  0
 43 70  1  0  0  0  0
 43 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
 45 76  1  0  0  0  0
 45 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
918

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEgAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-3-[(2<I>R</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-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BYSGBSNPRWKUQH-UJDJLXLFSA-N

> <PUBCHEM_XLOGP3_AA>
-8.5

> <PUBCHEM_EXACT_MASS>
666.22185834

> <PUBCHEM_MOLECULAR_FORMULA>
C24H42O21

> <PUBCHEM_MOLECULAR_WEIGHT>
666.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
348

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
666.22185834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

> <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>
30  10  5
31  11  6
33  12  5
34  13  6
36  14  6
38  15  6
39  16  6
40  17  5
41  18  6
22  2  5
28  2  6
23  29  6
26  3  5
27  3  6
32  43  5
35  44  5
42  45  5
37  5  6
24  6  6
25  8  5

$$$$
