25244294
  -OEChem-04292400032D

 90 91  0     1  0  0  0  0  0999 V2000
   14.6613    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    9.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -9.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    8.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -8.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613    8.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -8.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5273    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953    8.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -8.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7953    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3933    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -6.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -7.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -8.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    6.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
 15  3  1  6  0  0  0
  3 61  1  0  0  0  0
 16  4  1  6  0  0  0
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 22 24  1  0  0  0  0
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 24 56  1  0  0  0  0
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 46 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25244294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAADBSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAEgZFAIAIQAiUAAFAAAPoYPAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <PUBCHEM_IUPAC_NAME>
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QBZWPZHDUZGTLS-IIDMIUPYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
652.27310607

> <PUBCHEM_MOLECULAR_FORMULA>
C32H44O14

> <PUBCHEM_MOLECULAR_WEIGHT>
652.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C=CC=C(C)C(=O)OC2C(C(C(C(O2)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\C

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.27310607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
7

> <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>
24  10  5
19  25  5
20  26  5
15  3  6
16  4  6
17  5  5
18  6  5
21  7  6
22  8  6
23  9  5

$$$$
