73604001
  -OEChem-05102418112D

 51 54  0     1  0  0  0  0  0999 V2000
    7.4147   -1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -0.1308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7433   -0.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6508    0.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7405   -1.1882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5405   -1.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4948    1.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6451   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    2.0196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -2.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    2.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    2.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    1.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.5836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -2.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -3.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -2.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -3.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    2.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500    1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 48  1  0  0  0  0
 11  2  1  6  0  0  0
  2 49  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 22  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  6  0  0  0
  8 16  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  1  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  6  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73604001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADxSggAICAAAAAgCIAoBSAAAAAAAgAAAAAAEAAEgAEBYAAQAAQAAF4AAAAIGLzvDvgAAAAAAAAADAAAYAADAAAQAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>S</I>,16<I>R</I>)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4S,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-2,16-bis(oxidanyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-6,11,15-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O5/c1-9-10-7-11(21)15-19(4)6-5-13(22)18(2,3)12(19)8-14(23)20(15,16(9)24)17(10)25/h10,12,14-15,17,23,25H,1,5-8H2,2-4H3/t10-,12+,14+,15-,17+,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLSLELPNBFYALP-CRVIWPIJSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
346.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC(C34C(C(CC(=O)C3C2(CCC1=O)C)C(=C)C4=O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C4=O)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  1  6
14  32  6
11  2  6
6  17  5
7  19  6
8  26  5
9  27  5

$$$$