5366020
  -OEChem-05102415452D

 81 81  0     1  0  0  0  0  0999 V2000
    3.3660   -1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    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
    6.4641    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
    6.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9904   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1865   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0526    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1865   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5229    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7258    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5919   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3889   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8564    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1899    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6383   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8783   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0560   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7224   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3424   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3626   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5895    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7426    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5665   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1865   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8065   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  7  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 51  1  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
 16 56  1  0  0  0  0
 17 19  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 20  2  0  0  0  0
 19 61  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  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
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 28  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylheneicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-[(3<I>E</I>,7<I>E</I>,11<I>E</I>,15<I>E</I>)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylheneicosa-3,7,11,15,19-pentaenyl]oxirane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+

> <PUBCHEM_IUPAC_INCHIKEY>
QYIMSPSDBYKPPY-BANQPHDMSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
426.386166214

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)C

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  4  3

$$$$