442454
  -OEChem-03292509332D

 72 76  0     1  0  0  0  0  0999 V2000
    6.8671   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    3.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -3.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -2.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -3.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -2.8729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -1.8729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    2.6896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9790    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8948    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -0.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    3.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    3.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    3.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    2.0629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    5.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    2.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    4.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 17  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
 18  4  1  1  0  0  0
  4 26  1  0  0  0  0
 15  5  1  1  0  0  0
  5 56  1  0  0  0  0
 16  6  1  6  0  0  0
  6 57  1  0  0  0  0
 19  7  1  1  0  0  0
  7 58  1  0  0  0  0
 21  8  1  1  0  0  0
  8 59  1  0  0  0  0
 22  9  1  6  0  0  0
  9 60  1  0  0  0  0
 10 24  1  0  0  0  0
 10 61  1  0  0  0  0
 11 29  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 67  1  0  0  0  0
 13 34  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  1  0  0  0
 20 47  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 25  1  1  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 32  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 35  1  1  0  0  0
 31 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 68  1  0  0  0  0
 37 39  2  0  0  0  0
 37 69  1  0  0  0  0
 38 40  2  0  0  0  0
 38 70  1  0  0  0  0
 39 40  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVPBNPUZWAOBQX-AFUJZTQMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
564.18429107

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O13

> <PUBCHEM_MOLECULAR_WEIGHT>
564.5

> <PUBCHEM_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
205

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.18429107

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
14  1  6
17  1  6
20  24  5
23  25  5
26  27  8
26  28  8
27  29  8
28  32  8
29  30  8
30  32  8
31  35  5
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
18  4  5
15  5  5
16  6  6
19  7  5
21  8  5
22  9  6

$$$$
