91617731
  -OEChem-04282423412D

 91 94  0     1  0  0  0  0  0999 V2000
   14.7102    0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -3.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3565   -0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533   -1.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4533   -0.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -2.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7212   -1.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8112   -2.4236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5873   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3995   -0.6120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3995   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9831   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8032   -3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4533    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8844   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8189   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678   -4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6887    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9993    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -3.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9778    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2885    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2670    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5777    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5562    4.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432   -2.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -2.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -1.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1485   -2.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4440   -1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7320   -1.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9270   -4.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7249   -4.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2679    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6747    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -2.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2876    2.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8808    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -4.4292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -4.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5571    4.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9639    3.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -2.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840    3.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    4.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4283    4.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3121   -2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -3.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 24  1  0  0  0  0
 23  2  1  1  0  0  0
  2 26  1  0  0  0  0
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 18 56  1  0  0  0  0
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 21 61  1  0  0  0  0
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 22 23  1  0  0  0  0
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 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
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 31 77  1  0  0  0  0
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 33 80  1  0  0  0  0
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 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 37  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91617731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEwAAIAAOIyPCPgAAAAAAAAADAAAQAACAAAIAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid [(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-oxoheptoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,8R,9S,10R,13S,14S,17S)-17-heptanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid [(3S,8R,9S,10R,13S,14S,17S)-17-enanthyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H54O4/c1-5-7-9-11-13-30(34)36-25-19-21-32(3)24(23-25)15-16-26-27-17-18-29(33(27,4)22-20-28(26)32)37-31(35)14-12-10-8-6-2/h15,25-29H,5-14,16-23H2,1-4H3/t25-,26-,27-,28-,29-,32-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUTXFYLWPFKAHU-HFETUNNBSA-N

> <PUBCHEM_XLOGP3>
9.6

> <PUBCHEM_EXACT_MASS>
514.40221020

> <PUBCHEM_MOLECULAR_FORMULA>
C33H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
514.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4OC(=O)CCCCCC)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4OC(=O)CCCCCC)C)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
514.40221020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
12  1  5
23  2  5
5  38  6
6  17  5
7  39  5
8  40  6
9  20  5

$$$$
