5866
  -OEChem-05181308552D

 58 61  0     1  0  0  0  0  0999 V2000
    8.5677    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5823    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -1.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6851    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5979    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -2.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -2.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9833    2.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2503    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9739    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 54  1  0  0  0  0
  2 17  2  0  0  0  0
 24  3  1  6  0  0  0
  3 57  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
  5 58  1  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 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  6  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  1  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  1  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAFAAAAAAGKyvCvgAAAAAAAAADAAAYAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_NAME>
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R,8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R,8S,9S,10S,13S,14S,17R)-17-glycoloyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SYGWGHVTLUBCEM-ZIZPXRJBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
364.224974

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
364.47578

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.224974

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
10  22  5
11  30  5
24  3  6
6  27  5
7  28  6
8  21  5
9  29  6

$$$$