117072361
 OpenBabel05082101102D

 56 59  0  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
    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
    8.7820   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7820    0.9209    0.0000 C   0  0  3  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  1  0  0  0  0  0  0  0  0  0
    6.1400   -0.5859    0.0000 C   0  0  3  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
    7.0500    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319   -1.6275    0.0000 C   0  0  1  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
    7.9321   -1.6206    0.0000 C   0  0  0  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
    7.0340   -2.1483    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
    5.2131   -0.0218    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
    5.1965   -2.1772    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
    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
    6.8379    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352   -2.4775    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
    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
   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
    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
    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
    5.6213    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.4602    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
    4.7992   -2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -2.6501    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
   11.1042    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.5802    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
  1 54  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9  1  1  1  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  6  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117072361

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
596

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD0SggAICAAAAAgCIAoBSAAAAAAAgIAAAAAEAAEgAEBIAAQAAQAAEgAAAAIGIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,5S,8R,9S,14S,17S)-17-hydroxy-2-(hydroxymethylene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z,5S,8R,9S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,14<I>S</I>,17<I>S</I>)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_NAME>
(2Z,5S,8R,9S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,5S,8R,9S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-2-(oxidanylmethylidene)-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,5S,8R,9S,14S,17S)-17-hydroxy-2-(hydroxymethylene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19?,20?,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ICMWWNHDUZJFDW-SBEKHKFRSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
332.235145

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
332.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(=CO)C(=O)C4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CC[C@@H]2C1(CC[C@H]3[C@H]2CC[C@@H]4C3(C/C(=C/O)/C(=O)C4)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
57.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.235145

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
9  1  5
12  32  6
4  25  6
5  17  3
6  26  5
7  27  6
8  19  3

$$$$
