100528
  -OEChem-05042412062D

 72 75  0     1  0  0  0  0  0999 V2000
    9.3158    1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124    5.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    6.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    1.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8158    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -5.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -5.2177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -4.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6466    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    4.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    5.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203    5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1830    7.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822    2.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242    2.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    2.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    3.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    3.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    5.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -2.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.9077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268    5.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492    6.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139    6.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978    7.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    7.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    6.5669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21  3  1  1  0  0  0
  3 26  1  0  0  0  0
 17  4  1  1  0  0  0
  4 56  1  0  0  0  0
 18  5  1  6  0  0  0
  5 57  1  0  0  0  0
 19  6  1  6  0  0  0
  6 58  1  0  0  0  0
  7 22  2  0  0  0  0
  8 25  1  0  0  0  0
  8 62  1  0  0  0  0
  9 29  1  0  0  0  0
  9 36  1  0  0  0  0
 10 33  1  0  0  0  0
 10 37  1  0  0  0  0
 11 35  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 39  1  0  0  0  0
 13 15  1  6  0  0  0
 13 22  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  1  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
753

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAAABQAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgdNjKEMRqieCKlwBEPqAfK6PyOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>R</I>)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(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]oxyphenyl]methyl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methoxy-phenyl]methyl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]-4-veratryl-tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XOJVHLIYNSOZOO-SWOBOCGESA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
534.21011190

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34O11

> <PUBCHEM_MOLECULAR_WEIGHT>
534.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.21011190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
12  16  5
13  15  6
20  25  5
23  27  8
23  28  8
24  31  8
24  32  8
26  29  8
26  30  8
27  29  8
28  30  8
21  3  5
31  33  8
32  34  8
33  35  8
34  35  8
17  4  5
18  5  6
19  6  6

$$$$