71298090
  -OEChem-05102415582D

 78 80  0     1  0  0  0  0  0999 V2000
    6.8671   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0950    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
    5.1350   -0.9050    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
    5.1350   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0950    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
    6.8671    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -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
   11.1972    3.5950    0.0000 O   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
   10.3312    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  2  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
    8.5991    2.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    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
    6.0010   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -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
   11.1972    2.5950    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
   12.0632    2.0950    0.0000 C   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
    7.7331   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2150    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
    6.5380   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5250    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
    6.3301    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    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
    8.2700   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    2.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
 25  1  1  6  0  0  0
 22  2  1  1  0  0  0
 23  2  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 31  1  0  0  0  0
  5 33  1  0  0  0  0
 20  6  1  6  0  0  0
  6 64  1  0  0  0  0
 21  7  1  1  0  0  0
  7 65  1  0  0  0  0
 28  8  1  1  0  0  0
  8 66  1  0  0  0  0
 29  9  1  1  0  0  0
  9 67  1  0  0  0  0
 30 10  1  1  0  0  0
 10 68  1  0  0  0  0
 11 33  1  0  0  0  0
 11 69  1  0  0  0  0
 12 34  1  0  0  0  0
 12 70  1  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 36  1  0  0  0  0
 14 72  1  0  0  0  0
 15 37  2  0  0  0  0
 16 38  2  0  0  0  0
 26 17  1  6  0  0  0
 17 37  1  0  0  0  0
 17 58  1  0  0  0  0
 27 18  1  6  0  0  0
 18 38  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 34  1  1  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 33  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 35  1  1  0  0  0
 31 53  1  0  0  0  0
 32 36  1  1  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  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>
71298090

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)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>
UHXCBMGDLOQUHX-BWSOQZRDSA-N

> <PUBCHEM_XLOGP3_AA>
-5.8

> <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)OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)CO)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)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)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>
14

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19  1  5
25  1  6
30  10  5
33  11  3
26  17  6
27  18  6
22  2  5
23  2  5
24  34  5
31  35  5
32  36  5
20  6  6
21  7  5
28  8  5
29  9  5

$$$$