6714002
  -OEChem-05142411132D

 71 74  0     1  0  0  0  0  0999 V2000
    8.0319    1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    2.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0932   -2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.0847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.0847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5271    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7510   -1.5915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015   -1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4962   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    3.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826   -1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7612   -3.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.9153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3627   -0.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8381    1.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3263   -0.4953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5803   -2.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4461   -2.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5848   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 30  1  0  0  0  0
 16  2  1  1  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
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  4 31  1  0  0  0  0
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  6 29  2  0  0  0  0
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  9 20  1  1  0  0  0
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 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
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 11 37  1  1  0  0  0
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 12 38  1  6  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
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 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
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 19 21  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
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 28 61  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
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 32 63  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6714002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgQEBIAAQQiQAAFgAAMAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(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>)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

> <PUBCHEM_IUPAC_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-carbethoxyoxy-11-hydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNPXMHRZILFCKX-KAJVQRHHSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
488.24101810

> <PUBCHEM_MOLECULAR_FORMULA>
C27H36O8

> <PUBCHEM_MOLECULAR_WEIGHT>
488.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.24101810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
13  1  6
10  36  6
11  37  5
12  38  6
17  24  5
16  2  5
9  20  5

$$$$