6438508
  -OEChem-04232402332D

 56 56  0     1  0  0  0  0  0999 V2000
    6.2588    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -0.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8660    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.7314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5000    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -1.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    0.8653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.6547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    1.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    0.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    0.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264    1.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    2.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055    2.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -3.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -2.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -3.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    3.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -1.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -2.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -2.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 49  1  0  0  0  0
 13  2  1  6  0  0  0
  2 53  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  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 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  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
M  END
> <PUBCHEM_COMPOUND_CID>
6438508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAFAIAAQAAUAAFgAAIEAMAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,4Z,8Z,12S,13Z)-12-isopropyl-1,5,9-trimethyl-cyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,4<I>Z</I>,8<I>Z</I>,12<I>S</I>,13<I>Z</I>)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1S,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-yl-cyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,4Z,8Z,12S,13Z)-12-isopropyl-1,5,9-trimethyl-cyclotetradeca-4,8,13-triene-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIVKDDXPCFBMOV-KPKOZXNESA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
306.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/CC/C(=C\[C@@H](C[C@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
6  1  5
13  2  6
3  4  6

$$$$
