155165
  -OEChem-10112120562D

 48 49  0     1  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 36  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

> <PUBCHEM_IUPAC_NAME>
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-7-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-heptan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JHJPDDBIHSFERA-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
328.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC[C@H](CC(=O)CCC2=CC=CC=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  5
11  14  8
11  15  8
13  19  8
13  20  8
14  16  8
15  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$
