71559618
  -OEChem-04262408312D

 55 56  0     1  0  0  0  0  0999 V2000
    6.8671    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5369   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
 17  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
 13  4  1  6  0  0  0
  4 45  1  0  0  0  0
 14  5  1  1  0  0  0
  5 46  1  0  0  0  0
 16  6  1  1  0  0  0
  6 25  1  0  0  0  0
 18  7  1  1  0  0  0
  7 47  1  0  0  0  0
 19  8  1  6  0  0  0
  8 48  1  0  0  0  0
 21  9  1  6  0  0  0
  9 49  1  0  0  0  0
 10 24  2  0  0  0  0
 15 11  1  6  0  0  0
 11 24  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  6  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  3  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71559618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgBIGAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCXAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-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>)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-prop-2-ynoxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R,4R,5S,6R)-6-[[(2R,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)-2-prop-2-ynoxy-oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-propargyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H27NO10/c1-4-5-25-16-10(18-8(3)19)13(22)12(21)9(28-16)6-26-17-15(24)14(23)11(20)7(2)27-17/h1,7,9-17,20-24H,5-6H2,2-3H3,(H,18,19)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUOUBVOYPMAINN-HRCMCXNWSA-N

> <PUBCHEM_XLOGP3_AA>
-3.6

> <PUBCHEM_EXACT_MASS>
405.16349606

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC#C)NC(=O)C)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC#C)NC(=O)C)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.16349606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
15  11  6
12  20  5
17  2  5
22  23  6
13  4  6
14  5  5
16  6  5
18  7  5
19  8  6
21  9  6

$$$$