12305198
  -OEChem-04242409022D

 62 66  0     1  0  0  0  0  0999 V2000
    7.9288   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -2.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -3.0528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0789   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 57  1  0  0  0  0
 14  2  1  6  0  0  0
  2 58  1  0  0  0  0
  3 18  2  0  0  0  0
 25  4  1  1  0  0  0
  4 59  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  1  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  1  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 33  1  1  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  1  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  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 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12305198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
847

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIACAAgIAAICAFAAEgIFBYAIQAAUAAEoAAIoYPIzPDPgAAAAAAAAADCAAYAADAAAYAADAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pyran-2-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGDCRWYOMWSTFC-AZGSIFHYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
416.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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  5
10  22  5
11  23  5
12  33  5
15  26  5
14  2  6
26  27  8
26  28  8
27  29  8
29  30  8
25  4  5
5  28  8
5  30  8
7  31  5
8  32  6

$$$$
