51361435
  -OEChem-05062412342D

 53 56  0     1  0  0  0  0  0999 V2000
    7.4044   -1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -3.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6405    0.7956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5090    0.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7302   -0.7574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5302   -0.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4845    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.3118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    0.8437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1606    2.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1630    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    1.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -1.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    3.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    3.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    2.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    1.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -0.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -1.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.8953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    0.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -2.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -2.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    2.3592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 49  1  0  0  0  0
 15  2  1  6  0  0  0
  2 50  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 53  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  1  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  6  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAoDSCAAAAAAgAAAAAAEAAEgAEBYAAQAAQAAEoAAAAIGI7PTPgAAAAAAAAADAAAYAADAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylene-15-oxo-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>S</I>,13<I>R</I>)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,5R,8S,9S,13R)-5,9-dimethyl-14-methylidene-2,8-bis(oxidanyl)-15-oxidanylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,5R,8S,9S,13R)-2,8-dihydroxy-15-keto-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(8-15(22)20(12,9-11)16(10)23)18(2,17(24)25)7-6-14(19)21/h11-15,21-22H,1,4-9H2,2-3H3,(H,24,25)/t11-,12?,13?,14+,15+,18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LRECIABFFPIQSO-INFPVKAQSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
348.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(C2(C1CC(C34C2CCC(C3)C(=C)C4=O)O)C)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CC[C@@H]([C@@]2(C1C[C@@H]([C@]34C2CC[C@H](C3)C(=C)C4=O)O)C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  1  5
13  23  5
16  36  6
15  2  6
6  19  6
7  14  3
8  11  6
9  12  3

$$$$