70609942
  -OEChem-04192417542D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0319    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8842   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675   -1.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2335   -1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964   -0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551   -0.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4802   -0.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7133    0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 50  1  0  0  0  0
 14  2  1  1  0  0  0
  2 55  1  0  0  0  0
  3 22  2  0  0  0  0
  4 25  1  0  0  0  0
  4 60  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  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 29  1  6  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  1  0  0  0
 15 24  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 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  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
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70609942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
795

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <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>R</I>)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17R)-10,13,16,16-tetramethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-10,13,16,16-tetramethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H32O5/c1-20(2)10-16-15-6-5-13-9-14(25)7-8-21(13,3)19(15)17(26)11-22(16,4)23(20,28)18(27)12-24/h7-9,15-17,19,24,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMWXYAFXPYVPIR-SEAUDGQNSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
388.22497412

> <PUBCHEM_MOLECULAR_FORMULA>
C23H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3CCC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC([C@@]2(C(=O)CO)O)(C)C)CCC4=CC(=O)C=C[C@]34C)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.22497412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
9  1  6
11  31  6
15  23  5
14  2  5
6  17  5
7  29  6
8  30  5

$$$$