4125253
  -OEChem-08092309332D

 66 67  0     1  0  0  0  0  0999 V2000
    7.7331   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    1.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.0632    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.2150    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
   11.1972    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 51  1  0  0  0  0
  6 19  1  0  0  0  0
  6 52  1  0  0  0  0
  7 20  1  0  0  0  0
  7 54  1  0  0  0  0
  8 22  1  0  0  0  0
  8 55  1  0  0  0  0
  9 24  1  0  0  0  0
  9 56  1  0  0  0  0
 10 25  1  0  0  0  0
 10 57  1  0  0  0  0
 11 28  1  0  0  0  0
 11 60  1  0  0  0  0
 12 30  1  0  0  0  0
 12 62  1  0  0  0  0
 13 31  1  0  0  0  0
 13 63  1  0  0  0  0
 14 32  1  0  0  0  0
 14 64  1  0  0  0  0
 15 33  1  0  0  0  0
 15 66  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4125253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexanal

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]hexanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

> <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[6-[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,4,5-tetrakis(oxidanyl)hexanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-hexanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
FZWBNHMXJMCXLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-7.2

> <PUBCHEM_EXACT_MASS>
504.16903493

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O16

> <PUBCHEM_MOLECULAR_WEIGHT>
504.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
277

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.16903493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
14

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  10  3
30  12  3
31  13  3
32  14  3
33  15  3
17  26  3
23  2  3
27  28  3
21  4  3
18  5  3
19  6  3
20  7  3
22  8  3
24  9  3

$$$$
