6391647
  -OEChem-05052411272D

 78 78  0     0  0  0  0  0  0999 V2000
   11.6603    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -8.5000    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
    4.7320   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -6.5000    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
    4.7320   -4.0000    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   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.0000    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
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    8.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -7.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -8.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -8.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -8.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -8.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -7.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -5.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -5.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -6.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.9631    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
    3.5560   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.0369    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
    5.2881   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    8.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0497    7.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    7.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    8.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2163    9.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  2  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  2  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  2  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  2  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 30  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6391647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
967

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAiDSCAAAAAAgAAAICAEAAEgIBAIAIQACEAAAgAAIoYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (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>)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <PUBCHEM_IUPAC_NAME>
ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18+,29-20+

> <PUBCHEM_IUPAC_INCHIKEY>
GIRXTOSJOKKBHO-BQTUIHPCSA-N

> <PUBCHEM_XLOGP3>
10.1

> <PUBCHEM_EXACT_MASS>
460.334130642

> <PUBCHEM_MOLECULAR_FORMULA>
C32H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
460.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.334130642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
8

> <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

$$$$