5281251
  -OEChem-04252415102D

 92 93  0     0  0  0  0  0  0999 V2000
   11.5263  -10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497   -8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    8.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    9.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0402   -7.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972   -6.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503   -6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -7.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    7.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    6.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    6.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    7.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -9.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    9.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
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  6 46  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  2  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 23  1  0  0  0  0
 19 61  1  0  0  0  0
 20 24  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 25  2  0  0  0  0
 23 69  1  0  0  0  0
 24 26  2  0  0  0  0
 24 70  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 31  2  0  0  0  0
 29 77  1  0  0  0  0
 30 32  2  0  0  0  0
 30 78  1  0  0  0  0
 31 33  1  0  0  0  0
 31 79  1  0  0  0  0
 32 34  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  2  0  0  0  0
 33 81  1  0  0  0  0
 34 36  2  0  0  0  0
 34 82  1  0  0  0  0
 35 37  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 83  1  0  0  0  0
 38 42  2  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 42  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQMIiAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-3,5,5-trimethyl-4-[(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>,16<I>E</I>,18<I>E</I>)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanylidene-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-(4-keto-2,6,6-trimethyl-cyclohex-2-en-1-ylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-

> <PUBCHEM_IUPAC_INCHIKEY>
VWXMLZQUDPCJPL-ZDHAIZATSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
562.381080833

> <PUBCHEM_MOLECULAR_FORMULA>
C40H50O2

> <PUBCHEM_MOLECULAR_WEIGHT>
562.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
562.381080833

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
10

> <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

$$$$