5281542
  -OEChem-05132407442D

 65 68  0     1  0  0  0  0  0999 V2000
    9.4893    0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    3.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5050    1.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793    0.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.2134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6793    2.5182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2629    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3719   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4022    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    0.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8479    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8323   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6423   -1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5552   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    0.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    2.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    1.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238    2.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -0.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -0.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485   -0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1888    1.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    0.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2663   -1.2817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239    0.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5786   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0574   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 25  1  0  0  0  0
 14  2  1  6  0  0  0
  2 45  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  6  0  0  0
 21  4  1  1  0  0  0
 15  5  1  6  0  0  0
  5 47  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
  7 55  1  0  0  0  0
 23  8  1  1  0  0  0
  8 57  1  0  0  0  0
 24  9  1  6  0  0  0
  9 58  1  0  0  0  0
 10 25  2  0  0  0  0
 11 27  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  6  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  1  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0QIAAAAAAAEABAAAAGgAACAAADVSwmAMyCIAABgCIAiDSCAACCAAgIAAIiAAAAMgZNCKAMRCicAAlwAAPuYfA4CwOgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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>,5<I>R</I>,7<I>S</I>,7<I>a</I><I>S</I>)-4<I>a</I>,5-dihydroxy-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] (<I>E</I>)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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] (E)-3-phenylprop-2-enoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-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/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVRQGMOSZKPBNS-FMHLWDFHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
494.17881177

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O11

> <PUBCHEM_MOLECULAR_WEIGHT>
494.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(C[C@H]([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)O)OC(=O)/C=C/C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.17881177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  1  6
12  36  6
14  2  6
26  27  5
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
17  4  6
21  4  5
15  5  6
22  7  6
23  8  5
24  9  6

$$$$