46779881
  -OEChem-04162401272D

 71 72  0     1  0  0  0  0  0999 V2000
    7.1962    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
 20  4  1  1  0  0  0
  4 30  1  0  0  0  0
 22  5  1  1  0  0  0
  5 31  1  0  0  0  0
 23  6  1  1  0  0  0
  6 32  1  0  0  0  0
 21  7  1  6  0  0  0
  7 54  1  0  0  0  0
 26  8  1  1  0  0  0
  8 55  1  0  0  0  0
  9 27  1  0  0  0  0
  9 37  1  0  0  0  0
 10 28  1  0  0  0  0
 10 56  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 14 32  2  0  0  0  0
 15 37  2  0  0  0  0
 18 16  1  1  0  0  0
 16 29  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46779881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
881

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAGQGAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,4S,5S,6R)-6-[[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,4,5-triacetyloxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[(2<I>R</I>,3<I>S</I>,5<I>S</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,4S,5S,6R)-6-[(2R,3S,5S)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33NO15/c1-8(25)23-15-18(16(30)13(6-24)36-21(15)31)38-22-20(35-12(5)29)19(34-11(4)28)17(33-10(3)27)14(37-22)7-32-9(2)26/h13-22,24,30-31H,6-7H2,1-5H3,(H,23,25)/t13?,14?,15-,16+,17-,18?,19-,20-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BDTCKZAWGSBKOX-VLXQUOMMSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
551.18501935

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33NO15

> <PUBCHEM_MOLECULAR_WEIGHT>
551.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@@H](OC([C@H](C1O[C@H]2[C@H]([C@H]([C@H](C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
223

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
551.18501935

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  1  3
19  1  5
18  16  5
24  27  3
25  28  3
20  4  5
22  5  5
23  6  5
21  7  6
26  8  5

$$$$