11038560
  -OEChem-10112121012D

 64 69  0     1  0  0  0  0  0999 V2000
    5.0422   -2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9127    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -3.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051   -2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4914   -0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8781   -0.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2664   -0.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6871    0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3781    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8434    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9128    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8461   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -0.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972   -1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3324    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403   -0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9561   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    0.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5651   -0.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -0.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    2.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192   -2.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -3.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    3.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    1.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3854   -1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028   -1.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2524    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -2.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2289    2.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931    0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -4.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619    4.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521   -0.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -3.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1477   -2.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2 22  1  0  0  0  0
  2 52  1  0  0  0  0
  3 23  1  0  0  0  0
  3 55  1  0  0  0  0
  4 24  1  0  0  0  0
  4 56  1  0  0  0  0
  5 31  1  0  0  0  0
  5 37  1  0  0  0  0
  6 32  1  0  0  0  0
  6 38  1  0  0  0  0
  7 35  1  0  0  0  0
  7 57  1  0  0  0  0
  8 36  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 39  1  1  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  1  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 27  2  0  0  0  0
 17 29  1  0  0  0  0
 18 28  2  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 33  2  0  0  0  0
 29 49  1  0  0  0  0
 30 34  2  0  0  0  0
 30 50  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 35  1  0  0  0  0
 33 53  1  0  0  0  0
 34 36  1  0  0  0  0
 34 54  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11038560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYMAAAAwYMGAAAAYAGABVAAAGgAACAAADQSAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4PQOoAABCAAYQABAAAIQADCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxy-3-methoxy-phenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxy-3-methoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>b</I><I>R</I>,5<I>R</I>,9<I>b</I><I>R</I>,10<I>R</I>)-5,10-bis(4-hydroxy-3-methoxyphenyl)-4<I>b</I>,5,9<I>b</I>,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_NAME>
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxy-3-methoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4bR,5R,9bR,10R)-5,10-bis(3-methoxy-4-oxidanyl-phenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxy-3-methoxy-phenyl)-4b,5,9b,10-tetrahydroinden[2,1-a]indene-1,3,6,8-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H26O8/c1-37-23-7-13(3-5-19(23)33)25-27-17(9-15(31)11-21(27)35)30-26(14-4-6-20(34)24(8-14)38-2)28-18(29(25)30)10-16(32)12-22(28)36/h3-12,25-26,29-36H,1-2H3/t25-,26-,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OKIMTRPPSUDYOK-HHGOQMMWSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
514.16276778

> <PUBCHEM_MOLECULAR_FORMULA>
C30H26O8

> <PUBCHEM_MOLECULAR_WEIGHT>
514.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)OC)C6=C2C(=CC(=C6)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)OC)C6=C2C(=CC(=C6)O)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.16276778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  40  5
11  17  5
12  18  5
13  16  8
13  19  8
14  15  8
14  20  8
15  21  8
16  22  8
17  27  8
17  29  8
18  28  8
18  30  8
19  24  8
20  23  8
21  25  8
22  26  8
23  25  8
24  26  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  35  8
34  36  8
9  39  5

$$$$
