25199689
  -OEChem-04292400292D

 56 59  0     1  0  0  0  0  0999 V2000
    7.7627    0.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   -0.1308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7853    0.3648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8778   -0.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8750   -1.1882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6293    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054    2.0196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5828    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    1.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6313    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    1.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    0.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    2.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   -0.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2013    0.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -1.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -1.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    1.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876    2.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822    1.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -1.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955    0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -0.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -3.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -2.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -2.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -3.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    0.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865    2.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 55  1  0  0  0  0
  2 20  1  0  0  0  0
  2 56  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  6  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25199689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAAD0SggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAAGAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,9R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyl-tetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,9R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,9<I>R</I>,13<I>S</I>,14<I>R</I>)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecan-14-ol

> <PUBCHEM_IUPAC_NAME>
(4R,9R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,9R,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyl-tetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,9R,13S,14R)-5,5,9-trimethyl-14-methylol-tetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16?,18+,19?,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCYWCTWYVKIBSA-IXLJNHQZSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
306.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C20H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCCC([C@H]1CCC34C2CC[C@@H](C3)[C@](C4)(CO)O)(C)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>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  1  6
3  10  3
4  12  3
5  17  6
6  24  5
8  27  5

$$$$
