85704
  -OEChem-05302104192D

 73 77  0     1  0  0  0  0  0999 V2000
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    9.4651   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3550    1.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    7.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0010   -3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2268    2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 61  1  0  0  0  0
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 18 45  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
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 21 48  1  0  0  0  0
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 22 49  1  0  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 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
85704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
884

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgdNzaGNRqieWCl4BUPuQfI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-7-[6-[[6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HXTFHSYLYXVTHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
580.17920569

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32O14

> <PUBCHEM_MOLECULAR_WEIGHT>
580.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
225

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.17920569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
22  10  3
15  24  3
20  2  3
25  26  3
27  28  8
27  30  8
28  29  8
29  31  8
30  34  8
31  34  8
32  36  3
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
16  4  3
40  41  8
23  5  3
17  6  3
18  7  3
19  8  3
21  9  3

$$$$
