12305202
  -OEChem-04292400042D

 60 64  0     1  0  0  0  0  0999 V2000
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    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
    7.9288   -1.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1968   -1.5043    0.0000 C   0  0  0  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
    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
    7.0789   -3.0458    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
    9.4586   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    0.4957    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
    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
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    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
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    6.5818   -4.0465    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
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    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
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  7  1  1  1  0  0  0
  1 55  1  0  0  0  0
  2 21  1  0  0  0  0
  2 56  1  0  0  0  0
  3 19  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
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
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  9 19  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  1  0  0  0
 11 21  2  0  0  0  0
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 12 20  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 26  1  1  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  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
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
12305202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAEDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIACAAgIAAICAFAAEgIFBYAIQAAUAAE4AAIoYPIyPCPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O6/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/h3,6,12,14-17,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,22+,23+,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJNYXLCWBDUNMH-UQPKIQGCSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
414.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2=C(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]3C2=C(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>
414.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
7  1  5
10  23  5
12  32  5
13  26  5
26  27  8
26  28  8
27  29  8
29  30  8
25  4  5
5  28  8
5  30  8
8  31  5
9  22  5

$$$$
