5478003
  -OEChem-05132416232D

 71 71  0     0  0  0  0  0  0999 V2000
   11.6603    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -8.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -5.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -5.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3503    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2573    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  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 12  2  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  2  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  2  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5478003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
887

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAEAAEgIAAIAAQAAAAAAgAAIgYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_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-octaenal

> <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-octaenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(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-octaenal

> <PUBCHEM_IUPAC_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-octaenal

> <PUBCHEM_IUPAC_SYSTEMATIC_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-octaenal

> <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-octaenal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

> <PUBCHEM_IUPAC_INCHIKEY>
DFMMVLFMMAQXHZ-DOKBYWHISA-N

> <PUBCHEM_XLOGP3>
9.4

> <PUBCHEM_EXACT_MASS>
416.307915895

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.6

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.307915895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$