10436910
  -OEChem-04252411252D

 84 84  0     1  0  0  0  0  0999 V2000
    3.7320    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    3.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    5.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -7.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -6.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -3.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -6.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 51  1  0  0  0  0
  2 11  2  0  0  0  0
  3 26  1  0  0  0  0
  3 82  1  0  0  0  0
  4 26  2  0  0  0  0
  5 31  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 50  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 26  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  2  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 29  2  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 35  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  2  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 36  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10436910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgCIAqDSCAAAAAAgAAAICAEAAEgIFBYAIQACUAAE4AAIsYOIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,10<I>E</I>,12<I>E</I>,16<I>Z</I>,18<I>E</I>)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_NAME>
(2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,10E,12E,16Z,18E)-17-ethyl-3,5,7,9,11,15-hexamethyl-6-oxidanyl-8-oxidanylidene-19-(6-oxidanylidene-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,10E,12E,16Z,18E)-17-ethyl-6-hydroxy-8-keto-19-(6-keto-2,3-dihydropyran-2-yl)-3,5,7,9,11,15-hexamethyl-nonadeca-2,10,12,16,18-pentaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H46O6/c1-8-27(15-16-28-13-10-14-30(35)38-28)19-22(3)12-9-11-21(2)17-24(5)31(36)26(7)32(37)25(6)18-23(4)20-29(33)34/h9-11,14-17,19-20,22,24-26,28,32,37H,8,12-13,18H2,1-7H3,(H,33,34)/b11-9+,16-15+,21-17+,23-20+,27-19-

> <PUBCHEM_IUPAC_INCHIKEY>
QLEZOSIKJQCEQI-GFAZPACVSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
526.32943918

> <PUBCHEM_MOLECULAR_FORMULA>
C32H46O6

> <PUBCHEM_MOLECULAR_WEIGHT>
526.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=CC1CC=CC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)O)/C)/C=C/C1CC=CC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.32943918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
7  1  3
14  16  3
21  28  3
31  33  3
8  12  3
9  13  3

$$$$