21580051
  -OEChem-04292400142D

 55 58  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3729    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
    6.8671   -3.3729    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
    5.1350   -3.3729    0.0000 C   0  0  1  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
    6.0010   -2.8729    0.0000 C   0  0  2  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
    6.0010   -1.8729    0.0000 C   0  0  1  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
    6.8671   -0.3729    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
    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
    7.7628    3.1929    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
    6.8948    2.6963    0.0000 C   0  0  0  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
    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
    4.2472    1.2196    0.0000 C   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
    6.0010   -3.4929    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
    6.0010   -1.2529    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
    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
    6.8671   -3.9929    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
    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
    2.0000   -1.5629    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
    3.9455    1.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    0.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
  3 39  1  0  0  0  0
 11  4  1  6  0  0  0
  4 40  1  0  0  0  0
 12  5  1  6  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 24  1  0  0  0  0
  8 31  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  1  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  1  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21580051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIEAAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaENRqieWCl4BUPqQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5-methoxy-2-phenyl-7-[(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-2,3-dihydrochromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24O9/c1-28-15-7-12(29-22-21(27)20(26)19(25)17(10-23)31-22)8-16-18(15)13(24)9-14(30-16)11-5-3-2-4-6-11/h2-8,14,17,19-23,25-27H,9-10H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RRNVUIVTKIOLBO-YMTXFHFDSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
432.14203234

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O9

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.14203234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
13  15  5
16  21  8
16  22  8
17  25  5
18  19  8
18  21  8
19  24  8
14  2  5
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
10  3  5
11  4  6
12  5  6

$$$$
