71448959
  -OEChem-04232403242D

101107  0     1  0  0  0  0  0999 V2000
    5.9065    2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2370   -0.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4223   -0.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1857    1.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3041   -1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5135   -0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735   -3.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0552    1.1400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7123    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0099    1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    1.0489    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0779    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3379    2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3606    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6568    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2378   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213    2.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3750    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    3.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3974    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7718   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8685   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8207   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    4.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5613   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9920    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393    4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   -3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2998    0.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9520   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -0.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7981   -3.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   -4.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6347   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
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 40 44  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 96  1  0  0  0  0
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 56 98  1  0  0  0  0
 57 99  1  0  0  0  0
 57100  1  0  0  0  0
 57101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71448959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAA0YMGCAAAAAEiRVAAAGgAACAAAD0SAmAAyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdJzaGNR6CeWCl4BUPuYfK7PzPoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,5R)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,5R)-5-[[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-oxomethyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-11-benzofuro[3,2-b][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,5<I>R</I>)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5<I>a</I>,8-tetrahydroxy-10<I>a</I>-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_NAME>
2-[(1R,5R)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,5R)-5-[2,4-bis(oxidanyl)phenyl]-3-methyl-5-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]carbonyl-cyclohex-2-en-1-yl]-10a-(3-methylbut-2-enyl)-1,3,5a,8-tetrakis(oxidanyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,5R)-5-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H44O12/c1-22(2)6-9-28-32(48)13-10-29(39(28)51)41(53)43(30-11-7-26(46)17-33(30)49)20-24(5)16-25(21-43)37-34(50)19-36-38(40(37)52)42(54)44(15-14-23(3)4)45(55,57-36)31-12-8-27(47)18-35(31)56-44/h6-8,10-14,16-19,25,46-52,55H,9,15,20-21H2,1-5H3/t25-,43-,44?,45?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NJQZTHTXKPCAHD-VZJGELHKSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
776.28327683

> <PUBCHEM_MOLECULAR_FORMULA>
C45H44O12

> <PUBCHEM_MOLECULAR_WEIGHT>
776.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(CC(C1)(C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H](C[C@@](C1)(C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
776.28327683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  25  6
15  60  6
16  27  3
19  28  8
19  31  8
22  34  8
22  36  8
24  28  8
24  29  8
26  30  8
26  37  8
29  32  8
18  3  3
30  39  8
31  32  8
34  41  8
35  43  8
35  45  8
36  42  8
37  40  8
39  44  8
40  44  8
41  47  8
42  47  8
43  48  8
45  49  8
48  50  8
49  50  8

$$$$
