22833655
  -OEChem-05302104302D

 74 78  0     1  0  0  0  0  0999 V2000
    8.5991   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5849    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -3.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -3.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651   -2.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.1796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.6796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0910    2.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0871    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551    1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2312   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9589    2.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8230    2.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9628    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8307    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6948    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267    2.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2969    0.7995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981    1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8302    3.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7705   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -0.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206    1.7563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4270    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331    4.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    1.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0932    2.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5652    4.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 22  2  1  6  0  0  0
 20  3  1  1  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
 17  5  1  6  0  0  0
  5 60  1  0  0  0  0
 18  6  1  1  0  0  0
  6 61  1  0  0  0  0
 19  7  1  6  0  0  0
  7 62  1  0  0  0  0
 23  8  1  1  0  0  0
  8 65  1  0  0  0  0
 24  9  1  1  0  0  0
  9 66  1  0  0  0  0
 25 10  1  6  0  0  0
 10 67  1  0  0  0  0
 27 11  1  1  0  0  0
 11 68  1  0  0  0  0
 12 34  2  0  0  0  0
 13 36  1  0  0  0  0
 13 72  1  0  0  0  0
 14 40  1  0  0  0  0
 14 73  1  0  0  0  0
 15 42  1  0  0  0  0
 15 74  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 26 35  1  1  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 37 64  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
924

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMECAAAAAADBQAAAGgAACAAADRSwmAMwDoAABgCIAqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWGl4BUPuQfI7PzOoAABCAAYQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetralin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(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-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2<I>H</I>-naphthalen-1-one

> <PUBCHEM_IUPAC_NAME>
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-[3,4-bis(oxidanyl)phenyl]-8-oxidanyl-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetralin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AZXIAVOSESIQNG-SCXABSQUSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
596.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
596.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC(=O)C2=C1C=C(C=C2O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)O)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](CC(=O)C2=C1C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O

> <PUBCHEM_CACTVS_TPSA>
256

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
25  10  6
27  11  5
16  21  5
22  2  6
26  35  5
29  31  8
29  33  8
20  3  5
31  36  8
32  33  8
32  37  8
35  38  8
35  39  8
36  37  8
38  40  8
39  41  8
40  42  8
41  42  8
17  5  6
18  6  5
19  7  6
23  8  5
24  9  5

$$$$
