13893598
  -OEChem-04232402332D

 53 54  0     1  0  0  0  0  0999 V2000
    5.4641    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
  2 41  1  0  0  0  0
  3 11  1  0  0  0  0
  3 45  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  2  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13893598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqCeCOlwBELuAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R)-1-(4-hydroxy-3-methoxy-phenyl)-2-[4-(3-hydroxypropyl)-2-methoxy-phenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R)-1-(3-methoxy-4-oxidanyl-phenyl)-2-[2-methoxy-4-(3-oxidanylpropyl)phenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R)-1-(4-hydroxy-3-methoxy-phenyl)-2-[4-(3-hydroxypropyl)-2-methoxy-phenoxy]propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBIKJXXBCAHHMC-WOJBJXKFSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
378.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 13893598

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8  1  6
10  16  8
10  17  8
12  15  8
12  20  8
13  19  8
13  21  8
15  19  8
16  22  8
17  23  8
9  2  5
20  21  8
22  24  8
23  24  8

$$$$
