185862
  -OEChem-10112120542D

 67 71  0     1  0  0  0  0  0999 V2000
    9.7082   -1.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -1.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6942    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    3.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137    5.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145   -1.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3116   -0.5919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7671   -1.0741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7787   -0.0741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7333    0.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1174   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8910    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0337    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3537    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3342    2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2952    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0526   -0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8527   -1.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    0.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    0.3138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -2.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -1.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   -3.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437    2.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853    2.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    4.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8297    2.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7047    2.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7607    3.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187    6.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437    6.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    5.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 18  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
 20  4  1  6  0  0  0
 23  4  1  1  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  1  0  0  0  0
  6 27  1  0  0  0  0
  7 24  2  0  0  0  0
 25  8  1  6  0  0  0
  8 53  1  0  0  0  0
 26  9  1  1  0  0  0
  9 58  1  0  0  0  0
 28 10  1  6  0  0  0
 10 59  1  0  0  0  0
 11 30  1  0  0  0  0
 11 61  1  0  0  0  0
 12 33  1  0  0  0  0
 12 36  1  0  0  0  0
 13 35  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  1  0  0  0
 15 18  1  0  0  0  0
 15 38  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  1  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
185862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAEgAAAYAAAAA0SIEAAAAAAEABAAAAGgAACAAADVSwmAMyDoAABgCIAiDSCAACCAAkIAAIiAEGiMgdNjKENRqicSIlwBEPqYfK7DzOoAABAAAAQABAAAIAAACAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxybenzoic acid [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>,10<I>S</I>)-2-(hydroxymethyl)-10-[(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-3,9-dioxatricyclo[4.4.0.0<SUP>2,4</SUP>]dec-7-en-5-yl] 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dimethoxybenzoic acid [(1S,2S,4S,5S,6R,10S)-2-methylol-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JPLOCWOFCUFHBG-PIAIVMLOSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
526.16864101

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O13

> <PUBCHEM_MOLECULAR_WEIGHT>
526.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.16864101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
28  10  6
14  19  5
15  38  5
16  39  6
17  40  6
18  2  6
27  30  5
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8
20  4  6
23  4  5
25  8  6
26  9  5

$$$$
