5481663
  -OEChem-05302104272D

 76 80  0     1  0  0  0  0  0999 V2000
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    4.3362   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6663   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4702   -4.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 22  2  1  1  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
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 18  4  1  6  0  0  0
  4 60  1  0  0  0  0
 19  5  1  1  0  0  0
  5 61  1  0  0  0  0
 25  6  1  1  0  0  0
  6 29  1  0  0  0  0
 20  7  1  6  0  0  0
  7 62  1  0  0  0  0
 21  8  1  6  0  0  0
  8 63  1  0  0  0  0
 23  9  1  6  0  0  0
  9 64  1  0  0  0  0
 24 10  1  1  0  0  0
 10 65  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
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 15 44  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  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 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  6  0  0  0
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 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
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 44 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5481663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWOl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(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>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIDGLYUNOUKLBM-GEBJFKNCSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
624.16903493

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32O16

> <PUBCHEM_MOLECULAR_WEIGHT>
624.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
255

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.16903493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
24  10  5
11  30  8
11  34  8
17  26  5
22  2  5
27  28  6
29  30  8
29  31  8
31  32  8
32  34  8
32  35  8
33  37  8
33  38  8
34  36  8
35  39  8
36  40  8
37  41  8
38  42  8
39  40  8
18  4  6
41  43  8
42  43  8
19  5  5
25  6  5
20  7  6
21  8  6
23  9  6

$$$$
