469209
  -OEChem-01241923412D

 56 59  0     1  0  0  0  0  0999 V2000
    8.4369    2.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579    1.7133    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
    6.5090    0.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6405    0.7956    0.0000 C   0  0  2  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
    4.7302   -0.7574    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
    7.1606    2.4504    0.0000 C   0  0  2  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
    6.5302   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    1.6270    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
    5.6349   -1.2737    0.0000 C   0  0  0  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
    3.7975   -1.3118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8034    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    1.2249    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
    8.6179    1.1708    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
    4.9023    1.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377   -1.6073    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
    7.4071    3.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.6229    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
    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
    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
    4.2093    1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.0144    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
    8.2435    0.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0396    0.7163    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
    8.2779    2.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0096    1.4304    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
 13  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  6  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
469209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAAD0SggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAAAQAAEAAABAAGIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-14-(hydroxymethyl)-5,9-dimethyl-14-oxidanyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1~{S},4~{S},5~{R},9~{S},10~{R},13~{R},14~{S})-14-hydroxy-5,9-dimethyl-14-methylol-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRBLTWPEPGRXQN-WMUQSPHGSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
336.23

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
336.472

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.23

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  1  5
10  29  6
17  23  5
5  12  6
6  25  5
7  19  6
8  26  5

$$$$
