156620289
  -OEChem-04282423272D

 71 73  0     1  0  0  0  0  0999 V2000
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    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
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    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
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    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   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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
   11.5263    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    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
    5.4641    2.0000    0.0000 C   0  0  2  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
    8.0622    0.5000    0.0000 C   0  0  2  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
    8.9282    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  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    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
    6.6592    1.3100    0.0000 H   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
    4.1996    0.0251    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
    8.9282    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
 22  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
 18  3  1  1  0  0  0
 28  3  1  1  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
 33  6  1  6  0  0  0
 19  7  1  1  0  0  0
  7 57  1  0  0  0  0
 20  8  1  1  0  0  0
  8 58  1  0  0  0  0
 23  9  1  1  0  0  0
  9 59  1  0  0  0  0
 24 10  1  6  0  0  0
 10 60  1  0  0  0  0
 29 11  1  6  0  0  0
 11 62  1  0  0  0  0
 12 30  1  0  0  0  0
 12 63  1  0  0  0  0
 31 13  1  6  0  0  0
 13 66  1  0  0  0  0
 34 14  1  1  0  0  0
 14 68  1  0  0  0  0
 15 35  1  0  0  0  0
 15 70  1  0  0  0  0
 36 16  1  1  0  0  0
 16 71  1  0  0  0  0
 17 37  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 56  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156620289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
714

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAIAAgQgAIAAAAAAAAAAAFAAAAREBYAAAAiQAAFIAAHAADKJAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R)-4-[(3R,4R,5R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-2,3,5-trihydroxy-pentanal

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R)-4-[[(3R,4R,5R)-5-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2S,3R,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanyl]oxy]-2,3,5-trihydroxypentanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>)-4-[(3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R)-4-[(3R,4R,5R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R)-4-[(3R,4R,5R)-5-[(2S,3R,4S,5R)-3,4-bis(oxidanyl)-5-[(2S,3R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2,3,5-tris(oxidanyl)pentanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R)-4-[(3R,4R,5R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-2,3,5-trihydroxy-valeraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O17/c21-1-6(23)11(25)8(2-22)35-19-16(30)13(27)10(4-33-19)37-20-17(31)14(28)9(5-34-20)36-18-15(29)12(26)7(24)3-32-18/h1,6-20,22-31H,2-5H2/t6-,7+,8+,9+,10+,11+,12?,13-,14+,15+,16+,17+,18-,19?,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVZHSOSUTPAVII-MIDOVEIXSA-N

> <PUBCHEM_XLOGP3_AA>
-7.4

> <PUBCHEM_EXACT_MASS>
546.17959961

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O17

> <PUBCHEM_MOLECULAR_WEIGHT>
546.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC(CO)C(C(C=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O[C@H](CO)[C@@H]([C@H](C=O)O)O)O)O)O[C@H]3[C@@H](C([C@@H](CO3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
275

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.17959961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
21  1  6
22  1  6
24  10  6
29  11  6
30  12  3
31  13  6
34  14  5
36  16  5
18  3  5
28  3  5
26  6  3
33  6  6
19  7  5
20  8  5
23  9  5

$$$$
