5319939
  -OEChem-04292400142D

 77 81  0     1  0  0  0  0  0999 V2000
    8.0622   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -4.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    3.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6641    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5252    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7932   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    4.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1284    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
 18  4  1  6  0  0  0
  4 61  1  0  0  0  0
 21  5  1  6  0  0  0
  5 62  1  0  0  0  0
 22  6  1  1  0  0  0
  6 63  1  0  0  0  0
 23  7  1  6  0  0  0
  7 64  1  0  0  0  0
 26  8  1  1  0  0  0
  8 29  1  0  0  0  0
 24  9  1  6  0  0  0
  9 65  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 30  1  0  0  0  0
 11 35  1  0  0  0  0
 12 31  2  0  0  0  0
 13 32  2  0  0  0  0
 14 37  1  0  0  0  0
 14 75  1  0  0  0  0
 15 42  1  0  0  0  0
 15 76  1  0  0  0  0
 16 45  1  0  0  0  0
 16 77  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 27  1  6  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  1  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  2  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 35 38  2  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 69  1  0  0  0  0
 39 43  1  0  0  0  0
 39 70  1  0  0  0  0
 40 44  2  0  0  0  0
 40 71  1  0  0  0  0
 41 42  2  0  0  0  0
 41 72  1  0  0  0  0
 43 45  2  0  0  0  0
 43 73  1  0  0  0  0
 44 45  1  0  0  0  0
 44 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-4,5-dihydroxy-2-methyl-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXOPSQZLBRPJGX-KEBUVGJQSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
636.16903493

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32O16

> <PUBCHEM_MOLECULAR_WEIGHT>
636.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
251

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
636.16903493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
17  1  5
19  1  5
11  30  8
11  35  8
20  27  6
25  28  5
29  30  8
29  31  8
31  33  8
33  35  8
33  37  8
34  39  8
34  40  8
35  38  8
37  41  8
38  42  8
39  43  8
18  4  6
40  44  8
41  42  8
43  45  8
44  45  8
21  5  6
22  6  5
23  7  6
26  8  5
24  9  6

$$$$
