44258298
  -OEChem-04292400102D

 58 61  0     0  0  0  0  0  0999 V2000
    3.9061   -1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260   -1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205    2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7884   -2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5597    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1923   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564   -2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282   -1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9243   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780    2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    1.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    0.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8063    0.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888    3.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410    3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173    2.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718    0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955    1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -1.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -2.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9181    3.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665   -0.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0540   -3.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663   -0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3220   -3.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3266   -2.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 52  1  0  0  0  0
  4 19  1  0  0  0  0
  4 54  1  0  0  0  0
  5 14  2  0  0  0  0
  6 28  1  0  0  0  0
  6 57  1  0  0  0  0
  7 32  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
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 17 22  2  0  0  0  0
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 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
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 21 41  1  0  0  0  0
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 23 44  1  0  0  0  0
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 26 50  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 53  1  0  0  0  0
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 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44258298

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAGgAACAAADESAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methyl-butyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-6-pyrano[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_NAME>
8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[2,4-bis(oxidanyl)phenyl]-2,2-dimethyl-7-(3-methyl-3-oxidanyl-butyl)-5-oxidanyl-pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methyl-butyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
XUHTYQLVSNYQKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
438.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CCC(C)(C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=C(C=C(C=C4)O)O)CCC(C)(C)O)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
11  15  8
13  14  8
13  17  8
13  19  8
16  18  8
16  19  8
17  22  8
18  22  8
2  15  8
2  17  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$
