70581954
  -OEChem-05102410132D

 56 59  0     1  0  0  0  0  0999 V2000
    8.0319    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632    2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    3.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4298    2.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 49  1  0  0  0  0
 13  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3 19  2  0  0  0  0
  4 26  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 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  1  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  1  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 17  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
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70581954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10R,11S,13S,14S,16S,17R)-17-ethanoyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10R,11S,13S,14S,16S,17R)-17-acetyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h7-8,10,12,16-19,25-26H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXZTZMOOWHWFPV-DTAAKRQUSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
358.21440943

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
358.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)C)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@@H]3[C@H](C[C@@]2([C@]1(C(=O)C)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.21440943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
9  1  6
12  20  5
14  21  5
13  2  5
5  16  5
6  27  6
7  28  5
8  29  5

$$$$