126968830
  -OEChem-04292400232D

 87 88  0     1  0  0  0  0  0999 V2000
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -3.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 23  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
 22  4  1  6  0  0  0
  4 34  1  0  0  0  0
 24  5  1  1  0  0  0
  5 35  1  0  0  0  0
 27  6  1  6  0  0  0
  6 36  1  0  0  0  0
 29  7  1  6  0  0  0
  7 37  1  0  0  0  0
  8 30  1  0  0  0  0
  8 41  1  0  0  0  0
  9 31  1  0  0  0  0
  9 44  1  0  0  0  0
 10 32  2  0  0  0  0
 11 33  2  0  0  0  0
 12 34  2  0  0  0  0
 13 35  2  0  0  0  0
 14 36  2  0  0  0  0
 15 37  2  0  0  0  0
 16 41  2  0  0  0  0
 17 44  2  0  0  0  0
 21 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 60  1  0  0  0  0
 26 19  1  6  0  0  0
 19 33  1  0  0  0  0
 19 63  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 45  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 40 72  1  0  0  0  0
 41 46  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 43 78  1  0  0  0  0
 44 47  1  0  0  0  0
 45 79  1  0  0  0  0
 45 80  1  0  0  0  0
 45 81  1  0  0  0  0
 46 82  1  0  0  0  0
 46 83  1  0  0  0  0
 46 84  1  0  0  0  0
 47 85  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126968830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQAAAACDzxgAcCCALABAAIAAGQGAAAAAAAAAAAAIAIAAATAAIAgAAnAAAHFgCWAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
[(3R,4R,5S,6S)-5-acetamido-3-[(2S,3R,4R,5S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3R,4R,5S,6S)-5-acetamido-3-[(2S,3R,4R,5S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-oxan-2-yl]methyl ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O17/c1-11(31)29-21-26(43-17(7)37)24(20(10-40-14(4)34)45-27(21)44-18(8)38)47-28-22(30-12(2)32)25(42-16(6)36)23(41-15(5)35)19(46-28)9-39-13(3)33/h19-28H,9-10H2,1-8H3,(H,29,31)(H,30,32)/t19?,20?,21-,22+,23+,24-,25+,26+,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUYKRZRMNHWQCD-LZUWQFGFSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
676.23269781

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O17

> <PUBCHEM_MOLECULAR_WEIGHT>
676.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H]1[C@H]([C@@H](C(O[C@H]1O[C@@H]2[C@@H]([C@@H]([C@@H](OC2COC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
244

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
676.23269781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
47

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  6
23  1  5
21  18  6
26  19  6
25  30  3
28  31  3
22  4  6
24  5  5
27  6  6
29  7  6

$$$$
