70661525
  -OEChem-05102402462D

 81 82  0     1  0  0  0  0  0999 V2000
    8.2320   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321    2.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.9641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3660    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.2321    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7320   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7321    4.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2321    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321    4.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6244    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3147    1.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8397    2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6244   -2.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8147    0.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6494    0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -1.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8397    0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8860    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2741    1.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5010    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6541    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121    4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0421    2.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4221    5.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8521    4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9641   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0421    5.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 73  1  0  0  0  0
  2 20  1  0  0  0  0
  2 76  1  0  0  0  0
  3 27  1  0  0  0  0
  3 81  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 37  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 15  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 25  2  0  0  0  0
 11 26  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 30  1  0  0  0  0
 25 69  1  0  0  0  0
 26 31  2  0  0  0  0
 26 70  1  0  0  0  0
 28 33  1  0  0  0  0
 28 71  1  0  0  0  0
 29 34  2  0  0  0  0
 29 72  1  0  0  0  0
 30 32  2  0  0  0  0
 30 74  1  0  0  0  0
 31 32  1  0  0  0  0
 31 75  1  0  0  0  0
 32 77  1  0  0  0  0
 33 35  2  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70661525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADxSgmAIyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIMDKAERCAYAAkgAAIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenyl-pentadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid

> <PUBCHEM_IUPAC_NAME>
8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenylpentadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,13,14-tetramethyl-8,15-bis(oxidanyl)-3,13-diphenyl-pentadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,15-dihydroxy-2,3,13,14-tetramethyl-3,13-diphenyl-pentadecanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H46O4/c1-24(23-32)30(3,26-15-7-5-8-16-26)21-13-11-19-28(33)20-12-14-22-31(4,25(2)29(34)35)27-17-9-6-10-18-27/h5-10,15-18,24-25,28,32-33H,11-14,19-23H2,1-4H3,(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
IGWUHCRNPCWBBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
482.33960994

> <PUBCHEM_MOLECULAR_FORMULA>
C31H46O4

> <PUBCHEM_MOLECULAR_WEIGHT>
482.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)C(C)(CCCCC(CCCCC(C)(C1=CC=CC=C1)C(C)C(=O)O)O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)C(C)(CCCCC(CCCCC(C)(C1=CC=CC=C1)C(C)C(=O)O)O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.33960994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
18  1  3
11  25  8
11  26  8
12  24  3
21  28  8
21  29  8
25  30  8
26  31  8
28  33  8
29  34  8
30  32  8
31  32  8
33  35  8
34  35  8
5  13  3
7  22  3
8  23  3

$$$$