68795
  -OEChem-04262420362D

 54 57  0     1  0  0  0  0  0999 V2000
   10.5383    1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    1.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7820   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9160   -0.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0500   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7282    1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9160    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500    0.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1400   -0.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3119    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2656   -0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -1.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303    2.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7677    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    2.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -2.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 51  1  0  0  0  0
 13  2  1  1  0  0  0
  2 52  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  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 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  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 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 20 44  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
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAFBYIAQAAUAAEoAAIEYPAwPAPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-10,13,17-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-3-keto-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JOFBZBDWOWPUMO-QARKFJNLSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
360.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C(=O)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C(=O)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  5
14  21  5
13  2  5
6  17  5
7  27  6
8  28  5
9  29  6

$$$$