87691
  -OEChem-09272320482D

 53 55  0     1  0  0  0  0  0999 V2000
    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
   10.2629    0.9050    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
    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
    6.0010    3.4050    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
    7.7331    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    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
    8.6793    0.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2629    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793    1.7097    0.0000 C   0  0  0  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
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -0.8503    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    1.4050    0.0000 C   0  0  0  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
    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
    6.8671    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
    7.8230   -0.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    2.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -0.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    2.2766    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
    8.4006   -1.0429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -1.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -0.6576    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
    5.4641    1.7150    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
   10.5729    1.4419    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
    4.2690   -0.9750    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
    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
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
  3 41  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
 21  5  1  6  0  0  0
  5 47  1  0  0  0  0
 22  6  1  1  0  0  0
  6 48  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
 23  8  1  6  0  0  0
  8 49  1  0  0  0  0
  9 25  2  0  0  0  0
 10 26  1  0  0  0  0
 10 50  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 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  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 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  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
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADRSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAIQAiQAAFgAAHIIHI7PzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,4<I>a</I><I>S</I>,6<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-6-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-1,4<I>a</I>,5,6,7,7<I>a</I>-hexahydrocyclopenta[c]pyran-4-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/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>
AMBQHHVBBHTQBF-UOUCRYGSSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
390.15259702

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O10

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.15259702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
16  1  6
19  1  5
11  28  6
12  29  6
13  18  6
24  26  5
14  3  6
21  5  6
22  6  5
23  8  6

$$$$