12135130
  -OEChem-04282423572D

 55 56  0     1  0  0  0  0  0999 V2000
    8.0622   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    1.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6603    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6603   -0.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2942    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2116    2.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6866    1.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3768    2.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4019    3.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7116    3.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9142    3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2942    3.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
  2 37  1  0  0  0  0
 14  3  1  1  0  0  0
  3 38  1  0  0  0  0
 15  4  1  1  0  0  0
  4 39  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 27  1  0  0  0  0
  8 54  1  0  0  0  0
  9 29  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12135130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAICAAAgIAAIiAFGiMgJNjKCMRKCcAElwBELuYfK7DzOIAABAAAAQABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl (1<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3-[(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl (1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNLREARKISTOAD-SNQQTVKYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
410.15768240

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O9

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.15768240

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  1  6
10  2  5
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
14  3  5
15  4  5

$$$$
