44584096
  -OEChem-04282423562D

 53 55  0     1  0  0  0  0  0999 V2000
    9.4893    0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    1.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793    0.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3719   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4022    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    0.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -0.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144   -0.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 25  1  0  0  0  0
 13  2  1  6  0  0  0
  2 38  1  0  0  0  0
 16  3  1  6  0  0  0
 19  3  1  1  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
 21  6  1  6  0  0  0
  6 47  1  0  0  0  0
 22  7  1  1  0  0  0
  7 48  1  0  0  0  0
 23  8  1  6  0  0  0
  8 52  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  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  1  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44584096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIACDSCAAACAAgIAAIAAAAAAgRFAIAAAAiQAAFgAAHEAHA4CwOgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,4<I>a</I><I>S</I>,7<I>S</I>,7<I>a</I><I>S</I>)-4<I>a</I>-hydroxy-7-methyl-1-[(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-1,5,6,7<I>a</I>-tetrahydrocyclopenta[c]pyran-7-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a-oxidanyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZSUBLJAJWNODC-JKWMHSRGSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
390.15259702

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O10

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1(CCC2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.15259702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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  1  6
11  28  6
13  2  6
24  26  5
16  3  6
19  3  5
21  6  6
22  7  5
23  8  6

$$$$
