134693119
  -OEChem-04292400222D

 84 85  0     1  0  0  0  0  0999 V2000
    6.0010   -1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724    4.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572    4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580    2.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4095    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.9095    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.4095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.4095    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.9095    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.4095    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.5905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732    2.5302    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0304    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    3.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    1.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852    3.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    2.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    3.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -2.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0565    2.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -4.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4198    3.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925    3.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5954    3.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772    4.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
 24  4  1  1  0  0  0
  4 31  1  0  0  0  0
  5 21  1  0  0  0  0
  5 59  1  0  0  0  0
 27  6  1  1  0  0  0
  6 64  1  0  0  0  0
  7 28  1  0  0  0  0
  7 65  1  0  0  0  0
  8 30  1  0  0  0  0
  8 67  1  0  0  0  0
  9 32  1  0  0  0  0
  9 70  1  0  0  0  0
 10 33  1  0  0  0  0
 10 74  1  0  0  0  0
 11 34  1  0  0  0  0
 11 75  1  0  0  0  0
 12 35  2  0  0  0  0
 13 38  1  0  0  0  0
 13 81  1  0  0  0  0
 14 37  2  0  0  0  0
 15 41  2  0  0  0  0
 16 42  2  0  0  0  0
 22 17  1  6  0  0  0
 17 35  1  0  0  0  0
 17 56  1  0  0  0  0
 18 26  1  0  0  0  0
 18 37  1  0  0  0  0
 18 58  1  0  0  0  0
 19 36  1  0  0  0  0
 19 42  1  0  0  0  0
 19 76  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 30  1  1  0  0  0
 23 47  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 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 32  1  1  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 57  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 36  1  0  0  0  0
 33 62  1  0  0  0  0
 34 38  1  0  0  0  0
 34 63  1  0  0  0  0
 35 39  1  0  0  0  0
 36 41  1  0  0  0  0
 36 66  1  0  0  0  0
 37 40  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  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 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 41 80  1  0  0  0  0
 42 43  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134693119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAkQkAAAAAAAAAAAAIGIAAATEBYAgCAnQAAHNgCXAAH6fA9AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4R,6R)-2-[(2R,5R,6S)-5-acetamido-6-[3-acetamido-1-(1,2-dihydroxyethyl)-2-hydroxy-4-oxo-butoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4R,6R)-2-[[(2R,5R,6S)-5-acetamido-6-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4<I>R</I>,6<I>R</I>)-2-[(2<I>R</I>,5<I>R</I>,6<I>S</I>)-5-acetamido-6-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(4R,6R)-2-[(2R,5R,6S)-5-acetamido-6-(5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl)oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4R,6R)-2-[(2R,5R,6S)-5-acetamido-6-[5-acetamido-1,2,4-tris(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(4R,6R)-2-[(2R,5R,6S)-5-acetamido-6-[3-acetamido-1-(1,2-dihydroxyethyl)-2-hydroxy-4-keto-butoxy]-4-hydroxy-2-methylol-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11?,12?,13-,14-,15?,16-,17?,18?,19-,20?,21?,22?,23?,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LRDDKCYRFNJZBX-YLFBAVNJSA-N

> <PUBCHEM_XLOGP3_AA>
-7.2

> <PUBCHEM_EXACT_MASS>
627.24868223

> <PUBCHEM_MOLECULAR_FORMULA>
C24H41N3O16

> <PUBCHEM_MOLECULAR_WEIGHT>
627.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1[C@@H](O[C@@H](C(C1O)OC2C([C@H](C([C@H](O2)CO)O)O)NC(=O)C)CO)OC(C(CO)O)C(C(C=O)NC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
303

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
627.24868223

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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  3
25  1  3
33  10  3
34  11  3
22  17  6
26  18  3
23  30  5
29  32  5
36  41  3
24  4  5
31  4  3
21  5  3
27  6  5
28  7  3

$$$$
