9919
  -OEChem-05042415112D

 46 48  0     1  0  0  0  0  0999 V2000
    3.7320   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4634    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2461    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2287   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9892    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232   -0.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2572    0.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1232    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0792   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5217    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4728   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7484   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9799    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6092    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3692    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -2.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061   -2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
9919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OCBAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAAAAAADwSAmAAyBoAAAACIAqBSADACAAAgIAAIiAEGCIgIJjKAERKAMAAkwBEIiAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUCAHVBMSFIGAI-ZFINNJDLSA-M

> <PUBCHEM_EXACT_MASS>
372.10073922

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21NaO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.10073922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  5
11  28  6
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  26  6
9  18  5

$$$$