53760791
  -OEChem-05251320292D

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    2.0000   -2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931    0.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6610   -0.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8242   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8763   -1.1416    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8076   -2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9256    1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0504    0.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0460   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2324   -0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4828   -0.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  2  0  0  0  0
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 14  2  1  1  0  0  0
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  4 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
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 11 21  1  0  0  0  0
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 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
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 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
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 18 24  2  0  0  0  0
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 21 23  1  0  0  0  0
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 22 48  1  0  0  0  0
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 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53760791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAICIAqBSADAAAAAgAAAACAEAAEgAABIAAQAAAAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sulfuric acid [(8R,9S,10R,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17S)-2,10,13-trimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfuric acid [(8R,9S,10R,13S,14S,17S)-3-keto-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O5S/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(25-26(22,23)24)19(15,2)9-8-16(14)20/h10,12,14-16,18H,4-9,11H2,1-3H3,(H,22,23,24)/t12?,14-,15-,16-,18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHSJGDOJAMYSME-GVQVYCJZSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
382.181395

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C3CCC4(C(C3CCC2=CC1=O)CCC4OS(=O)(=O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4OS(=O)(=O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.181395

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  22  5
14  2  5
23  26  3
7  27  6
8  20  5
9  28  5

$$$$