25054592
  -OEChem-04282423372D

 67 67  0     0  0  0  0  0  0999 V2000
    8.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -3.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  2  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  2  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25054592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSggAICCAAABACIAqDSCAIAAAAgAAAICAFAAEgIBAIAIQQCEAAEgAAIoQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,3-dimethyl-2-oxo-butyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid (3,3-dimethyl-2-oxobutyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,3-dimethyl-2-oxobutyl) (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

> <PUBCHEM_IUPAC_NAME>
(3,3-dimethyl-2-oxobutyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,3-dimethyl-2-oxidanylidene-butyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (2-keto-3,3-dimethyl-butyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38O3/c1-19(14-15-22-21(3)13-10-16-26(22,7)8)11-9-12-20(2)17-24(28)29-18-23(27)25(4,5)6/h9,11-12,14-15,17H,10,13,16,18H2,1-8H3/b12-9+,15-14+,19-11+,20-17+

> <PUBCHEM_IUPAC_INCHIKEY>
XLPLFRLIWKRQFT-XUJYDZMUSA-N

> <PUBCHEM_XLOGP3>
7.8

> <PUBCHEM_EXACT_MASS>
398.28209507

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)OCC(=O)C(C)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(=O)C(C)(C)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.28209507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$
