133556235
  -OEChem-04282423162D

 50 52  0     1  0  0  0  0  0999 V2000
    6.8671   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   -0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6793    0.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    2.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    0.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    1.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167    2.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -0.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -0.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -0.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 19  1  1  6  0  0  0
 12  2  1  1  0  0  0
  2 38  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
 21  5  1  1  0  0  0
  5 46  1  0  0  0  0
 22  6  1  6  0  0  0
  6 47  1  0  0  0  0
 23  7  1  1  0  0  0
  7 48  1  0  0  0  0
  8 25  1  0  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 27  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  1  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 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  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 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  6  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133556235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAAQAiQAAFgAAHEIHI7PzOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>)-7-hydroxy-7-methyl-1-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4<I>a</I>,5,6,7<I>a</I>-tetrahydro-1<I>H</I>-cyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aR,7R,7aR)-1-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-7-oxidanyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VLCHQFXSBHIBRV-KZFODJCISA-N

> <PUBCHEM_XLOGP3_AA>
-2

> <PUBCHEM_EXACT_MASS>
376.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
376.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
16  1  5
19  1  6
11  27  5
13  28  5
12  2  5
24  26  6
21  5  5
22  6  6
23  7  5

$$$$
