11787645
  -OEChem-04282423172D

 91 94  0     1  0  0  0  0  0999 V2000
    7.2622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1282   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    2.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    3.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    2.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6142   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7683   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7273    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5004    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6343    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8613    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
 20  2  1  1  0  0  0
  2 34  1  0  0  0  0
  3 26  1  0  0  0  0
  3 37  1  0  0  0  0
  4 31  1  0  0  0  0
  4 40  1  0  0  0  0
  5 32  1  0  0  0  0
  5 45  1  0  0  0  0
  6 33  1  0  0  0  0
  6 46  1  0  0  0  0
  7 35  1  0  0  0  0
  7 47  1  0  0  0  0
  8 34  2  0  0  0  0
  9 37  2  0  0  0  0
 10 41  1  0  0  0  0
 10 52  1  0  0  0  0
 11 42  1  0  0  0  0
 11 53  1  0  0  0  0
 12 44  1  0  0  0  0
 12 54  1  0  0  0  0
 13 40  2  0  0  0  0
 14 45  2  0  0  0  0
 15 46  2  0  0  0  0
 16 47  2  0  0  0  0
 17 52  2  0  0  0  0
 18 53  2  0  0  0  0
 19 54  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 21 25  1  1  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 27 62  1  0  0  0  0
 28 33  1  0  0  0  0
 28 63  1  0  0  0  0
 29 32  2  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 37 43  1  0  0  0  0
 38 42  1  0  0  0  0
 38 66  1  0  0  0  0
 39 41  2  0  0  0  0
 39 67  1  0  0  0  0
 40 48  1  0  0  0  0
 41 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 68  1  0  0  0  0
 43 69  1  0  0  0  0
 43 70  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 71  1  0  0  0  0
 48 72  1  0  0  0  0
 48 73  1  0  0  0  0
 49 74  1  0  0  0  0
 49 75  1  0  0  0  0
 49 76  1  0  0  0  0
 50 77  1  0  0  0  0
 50 78  1  0  0  0  0
 50 79  1  0  0  0  0
 51 80  1  0  0  0  0
 51 81  1  0  0  0  0
 51 82  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 83  1  0  0  0  0
 55 84  1  0  0  0  0
 55 85  1  0  0  0  0
 56 86  1  0  0  0  0
 56 87  1  0  0  0  0
 56 88  1  0  0  0  0
 57 89  1  0  0  0  0
 57 90  1  0  0  0  0
 57 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11787645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAkIAAAiAEGiMgNJzKENRqCOyKlwBUKqYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3R)-5,7-diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yl] 3,4,5-triacetoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-triacetyloxybenzoic acid [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>R</I>)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-3-yl] 3,4,5-triacetyloxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-triacetoxybenzoic acid [(2R,3R)-5,7-diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H34O19/c1-16(39)48-26-13-28(49-17(2)40)27-15-34(57-38(47)25-11-32(52-20(5)43)37(55-23(8)46)33(12-25)53-21(6)44)35(56-29(27)14-26)24-9-30(50-18(3)41)36(54-22(7)45)31(10-24)51-19(4)42/h9-14,34-35H,15H2,1-8H3/t34-,35-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SVHJCTSSYQPWEV-VSJLXWSYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
794.16942885

> <PUBCHEM_MOLECULAR_FORMULA>
C38H34O19

> <PUBCHEM_MOLECULAR_WEIGHT>
794.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC2=C(CC(C(O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C)C(=C1)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC2=C(C[C@H]([C@H](O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C)C(=C1)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
246

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
794.16942885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
20  2  5
21  25  5
23  24  8
23  26  8
24  27  8
25  28  8
25  29  8
26  30  8
27  31  8
28  33  8
29  32  8
30  31  8
32  35  8
33  35  8
36  38  8
36  39  8
38  42  8
39  41  8
41  44  8
42  44  8

$$$$
