3001028
  -OEChem-05302104252D

 46 49  0     1  0  0  0  0  0999 V2000
    3.4022   -1.4701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    0.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    1.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934   -0.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9273    0.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7934    1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093   -1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -1.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    1.6615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3168    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4186   -1.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2794    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5141   -2.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124   -2.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  4 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  6  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  1  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  6  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 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 19  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
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3001028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBAAAAGgAACAAADwSAmAAyBoAAAICIAqBSADACAAAgIAAIiAEGCIgIJjKAERKAMAAkwBEIiAeIyPCPoAABAAAQAADAAAYAACAAAAAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(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] hydrogen sulfate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O5S/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)/t14-,15-,16+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
350.11879497

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
89

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.11879497

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  25  6
8  17  5
9  26  5

$$$$
