70679172
  -OEChem-04262423182D

 78 80  0     1  0  0  0  0  0999 V2000
    7.7331    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2700    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
 22  2  1  6  0  0  0
 24  2  1  6  0  0  0
 19  3  1  1  0  0  0
 27  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
 21  6  1  6  0  0  0
  6 60  1  0  0  0  0
 26  7  1  6  0  0  0
  7 65  1  0  0  0  0
 29  8  1  6  0  0  0
  8 66  1  0  0  0  0
 30  9  1  1  0  0  0
  9 67  1  0  0  0  0
 31 10  1  1  0  0  0
 10 68  1  0  0  0  0
 11 32  1  0  0  0  0
 11 69  1  0  0  0  0
 33 12  1  1  0  0  0
 12 70  1  0  0  0  0
 13 35  1  0  0  0  0
 13 74  1  0  0  0  0
 14 36  1  0  0  0  0
 14 75  1  0  0  0  0
 15 37  2  0  0  0  0
 16 38  2  0  0  0  0
 20 17  1  1  0  0  0
 17 37  1  0  0  0  0
 17 57  1  0  0  0  0
 25 18  1  1  0  0  0
 18 38  1  0  0  0  0
 18 59  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 32  1  6  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 35  1  6  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
 34 36  1  1  0  0  0
 34 58  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4R,5S,6R)-2-[[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16(33)13(30)8(3-25)37-22)10(5-27)38-21(11)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLSBYXSYTYMPRD-CLCYAJKZSA-N

> <PUBCHEM_XLOGP3_AA>
-6.3

> <PUBCHEM_EXACT_MASS>
586.22213313

> <PUBCHEM_MOLECULAR_FORMULA>
C22H38N2O16

> <PUBCHEM_MOLECULAR_WEIGHT>
586.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)O)NC(=O)C)CO)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.22213313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
31  10  5
33  12  5
20  17  5
25  18  5
22  2  6
24  2  6
23  32  6
28  35  6
19  3  5
27  3  5
34  36  5
21  6  6
26  7  6
29  8  6
30  9  5

$$$$