11228693
  -OEChem-05302104292D

 54 56  0     1  0  0  0  0  0999 V2000
    9.5331    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270   -0.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.4258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6155   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    0.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265    2.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9955   -1.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354   -1.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    1.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
 15  2  1  6  0  0  0
 19  2  1  1  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
 17  5  1  6  0  0  0
  5 47  1  0  0  0  0
 20  6  1  6  0  0  0
  6 48  1  0  0  0  0
 21  7  1  1  0  0  0
  7 49  1  0  0  0  0
 23  8  1  6  0  0  0
  8 50  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  6  0  0  0
 14 22  1  1  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  1  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11228693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkSIAAAAAAAACAAAAAGgAACAAADRSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAIQAiQAAFgAAHIIHIbAxOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,3<I>R</I>,4<I>a</I><I>S</I>,8<I>S</I>,8<I>a</I><I>S</I>)-3-hydroxy-1-methyl-8-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4<I>a</I>,8,8<I>a</I>-hexahydropyrano[3,4-c]pyran-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-methyl-3-oxidanyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YTZSBJLNMIQROD-SFBCHFHNSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
406.14751164

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O11

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.14751164

> <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>
12  29  6
13  30  6
14  22  5
15  2  6
19  2  5
24  27  5
17  5  6
20  6  6
21  7  5
23  8  6

$$$$
