12019948
  -OEChem-04232403122D

 75 79  0     1  0  0  0  0  0999 V2000
    5.2020   -3.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.8647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -1.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -3.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8523   -0.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8443   -1.3578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.8647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403   -0.0064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9502    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4418   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4962    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1384    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4564    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4364    2.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7544    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7345    3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    3.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -4.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -3.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -3.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.8510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    0.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -1.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -3.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994   -1.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   -0.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -0.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822   -0.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    1.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    2.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    2.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    1.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5489    0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0459    2.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2393    1.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1649    2.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    1.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8577    2.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421    3.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6113    4.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    3.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1  6  1  0  0  0  0
 11  2  1  6  0  0  0
  2 58  1  0  0  0  0
 18  3  1  1  0  0  0
  3 59  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  1  0  0  0
  6 11  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
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  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  6  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 39  1  6  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  2  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12019948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwQIAABAAAAEDAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAICAAAAAgBFAIAAQACUAAFwAALEAPA4PwPgAAAAAAAAABAAAIQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S,7R,9S,10S,12R,15R,16R)-2,16-dimethyl-15-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>R</I>,16<I>R</I>)-15-[(<I>E</I>,2<I>R</I>,5<I>R</I>)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0<SUP>2,7</SUP>.0<SUP>7,9</SUP>.0<SUP>12,16</SUP>]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_NAME>
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S,7R,9S,10S,12R,15R,16R)-2,16-dimethyl-15-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PCIZFQVDNDHRPP-WOIVZMLFSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
428.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C28H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3=C2C(C4C5(C3(CCC(C5)O)C)O4)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
4  1  6
14  39  6
11  2  6
23  24  6
27  29  5
18  3  5
5  20  5
6  32  5
7  22  5
8  33  6

$$$$
